GENERAL INFO

Title: cafenstrole_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369626
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: -1466.12334436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 3.8543 -1.3529 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0480 -153.1862 -161.7100 -7.7591 15.1582 7.5534

JOB |

Energies

Energy Value Units
SCF Done: -1466.12334436 Eh
Zero-point correction 0.372688 Eh
Thermal correction to Energy 0.397424 Eh
Thermal correction to Enthalpy 0.398368 Eh
Thermal correction to Gibbs Free Energy 0.316006 Eh
Sum of electronic and zero-point Energies -1465.750656 Eh
Sum of electronic and thermal Energies -1465.725920 Eh
Sum of electronic and thermal Enthalpies -1465.724976 Eh
Sum of electronic and thermal Free Energies -1465.807338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 3.8543 -1.3529 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0480 -153.1862 -161.7100 -7.7591 15.1582 7.5534

JOB |

Energies

Energy Value Units
SCF Done: -1466.12334436 Eh

Energy Value Units
HF -1466.1233444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 3.8543 -1.3529 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0480 -153.1862 -161.7100 -7.7591 15.1582 7.5534

JOB |

Energies

Energy Value Units
SCF Done: -1466.12334436 Eh

Energy Value Units
HF -1466.1233444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 3.8543 -1.3529 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0480 -153.1862 -161.7100 -7.7591 15.1582 7.5534

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1466.24508980 Eh

Energy Value Units
HF -1466.2450898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3420 3.7303 -1.2091 4.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1740 -152.3752 -160.6362 -7.4466 14.7455 7.1988

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