GENERAL INFO

Title: thiophanate_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467363
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: -1860.55801388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4185 -2.0825 1.0579 2.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3934 -175.7648 -187.5149 11.4958 -12.1556 12.4841

JOB |

Energies

Energy Value Units
SCF Done: -1860.55801388 Eh
Zero-point correction 0.312919 Eh
Thermal correction to Energy 0.337107 Eh
Thermal correction to Enthalpy 0.338051 Eh
Thermal correction to Gibbs Free Energy 0.256192 Eh
Sum of electronic and zero-point Energies -1860.245095 Eh
Sum of electronic and thermal Energies -1860.220907 Eh
Sum of electronic and thermal Enthalpies -1860.219963 Eh
Sum of electronic and thermal Free Energies -1860.301822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4185 -2.0825 1.0580 2.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3935 -175.7647 -187.5149 11.4958 -12.1556 12.4841

JOB |

Energies

Energy Value Units
SCF Done: -1860.55801388 Eh

Energy Value Units
HF -1860.5580139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4184 -2.0825 1.0579 2.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3934 -175.7648 -187.5149 11.4958 -12.1556 12.4841

JOB |

Energies

Energy Value Units
SCF Done: -1860.55801388 Eh

Energy Value Units
HF -1860.5580139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4184 -2.0825 1.0579 2.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3934 -175.7648 -187.5149 11.4958 -12.1556 12.4841

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.64288770 Eh

Energy Value Units
HF -1860.6428877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4079 -2.1090 1.0753 2.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3638 -175.4319 -187.1445 11.4011 -11.9699 12.3889

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