GENERAL INFO

Title: cafenstrole_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369627
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H22N4O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1466.12334406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4086 3.8513 -1.3524 4.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0252 -153.2037 -161.7013 -7.7577 15.1630 7.5584

JOB |

Energies

Energy Value Units
SCF Done: -1466.12334406 Eh
Zero-point correction 0.372687 Eh
Thermal correction to Energy 0.397422 Eh
Thermal correction to Enthalpy 0.398366 Eh
Thermal correction to Gibbs Free Energy 0.316019 Eh
Sum of electronic and zero-point Energies -1465.750657 Eh
Sum of electronic and thermal Energies -1465.725922 Eh
Sum of electronic and thermal Enthalpies -1465.724978 Eh
Sum of electronic and thermal Free Energies -1465.807325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4086 3.8513 -1.3524 4.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0252 -153.2037 -161.7013 -7.7577 15.1630 7.5584

JOB |

Energies

Energy Value Units
SCF Done: -1466.12334406 Eh

Energy Value Units
HF -1466.1233441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4086 3.8513 -1.3524 4.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0252 -153.2037 -161.7013 -7.7577 15.1630 7.5584

JOB |

Energies

Energy Value Units
SCF Done: -1466.12334406 Eh

Energy Value Units
HF -1466.1233441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4086 3.8513 -1.3524 4.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0252 -153.2037 -161.7013 -7.7577 15.1630 7.5584

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1466.24509116 Eh

Energy Value Units
HF -1466.2450912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3407 3.7275 -1.2085 4.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1530 -152.3915 -160.6280 -7.4463 14.7496 7.2038

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