GENERAL INFO

Title: thiophanate_CONF78_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467364
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17N4O4S2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1860.55802706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4843 -1.8752 -3.0607 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3147 -170.9580 -196.7034 3.0783 14.3969 -3.4623

JOB |

Energies

Energy Value Units
SCF Done: -1860.55802706 Eh
Zero-point correction 0.312823 Eh
Thermal correction to Energy 0.336968 Eh
Thermal correction to Enthalpy 0.337912 Eh
Thermal correction to Gibbs Free Energy 0.256486 Eh
Sum of electronic and zero-point Energies -1860.245204 Eh
Sum of electronic and thermal Energies -1860.221059 Eh
Sum of electronic and thermal Enthalpies -1860.220115 Eh
Sum of electronic and thermal Free Energies -1860.301541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4843 -1.8752 -3.0607 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3147 -170.9580 -196.7034 3.0783 14.3969 -3.4623

JOB |

Energies

Energy Value Units
SCF Done: -1860.55802706 Eh

Energy Value Units
HF -1860.5580271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4843 -1.8752 -3.0607 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3147 -170.9580 -196.7034 3.0783 14.3969 -3.4623

JOB |

Energies

Energy Value Units
SCF Done: -1860.55802706 Eh

Energy Value Units
HF -1860.5580271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4843 -1.8752 -3.0607 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3147 -170.9580 -196.7034 3.0783 14.3969 -3.4623

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.64299503 Eh

Energy Value Units
HF -1860.642995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4459 -1.8620 -3.0558 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1398 -170.6047 -196.4116 3.2167 14.2066 -3.2813

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