GENERAL INFO

Title: 000255936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1212.11554150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4171 -2.3728 -0.3060 5.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5066 -80.9280 -86.5122 10.2429 0.8200 0.4379

JOB |

Energies

Energy Value Units
SCF Done: -1212.11553968 Eh
Zero-point correction 0.098874 Eh
Thermal correction to Energy 0.109183 Eh
Thermal correction to Enthalpy 0.110127 Eh
Thermal correction to Gibbs Free Energy 0.061367 Eh
Sum of electronic and zero-point Energies -1212.016665 Eh
Sum of electronic and thermal Energies -1212.006357 Eh
Sum of electronic and thermal Enthalpies -1212.005413 Eh
Sum of electronic and thermal Free Energies -1212.054172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3247 -2.5555 -0.0015 5.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4664 -83.0764 -86.5493 -10.8270 -0.0178 -0.0120

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