GENERAL INFO

Title: thiophanate_CONF197_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397224
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N4O4S2
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: -1861.10007268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1987 -0.0010 0.0000 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1810 -137.0309 -174.0337 -0.0029 0.0004 5.3930

JOB |

Energies

Energy Value Units
SCF Done: -1861.10007268 Eh
Zero-point correction 0.326544 Eh
Thermal correction to Energy 0.350946 Eh
Thermal correction to Enthalpy 0.351890 Eh
Thermal correction to Gibbs Free Energy 0.268284 Eh
Sum of electronic and zero-point Energies -1860.773529 Eh
Sum of electronic and thermal Energies -1860.749127 Eh
Sum of electronic and thermal Enthalpies -1860.748183 Eh
Sum of electronic and thermal Free Energies -1860.831789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1987 -0.0009 0.0000 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1810 -137.0309 -174.0337 -0.0029 0.0004 5.3930

JOB |

Energies

Energy Value Units
SCF Done: -1861.10007268 Eh

Energy Value Units
HF -1861.1000727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1987 -0.0010 0.0000 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1810 -137.0309 -174.0337 -0.0029 0.0004 5.3930

JOB |

Energies

Energy Value Units
SCF Done: -1861.10007268 Eh

Energy Value Units
HF -1861.1000727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1987 -0.0010 0.0000 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1810 -137.0309 -174.0337 -0.0029 0.0004 5.3930

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.18652982 Eh

Energy Value Units
HF -1861.1865298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2172 -0.0010 0.0000 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3671 -137.0826 -173.1203 -0.0029 0.0005 5.4105

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