GENERAL INFO

Title: 000237022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4S2
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: -1477.35569363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3559 -3.6699 -0.0023 5.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2382 -117.9805 -115.0891 -6.9073 -0.0126 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1477.35569413 Eh
Zero-point correction 0.201470 Eh
Thermal correction to Energy 0.216370 Eh
Thermal correction to Enthalpy 0.217314 Eh
Thermal correction to Gibbs Free Energy 0.157385 Eh
Sum of electronic and zero-point Energies -1477.154224 Eh
Sum of electronic and thermal Energies -1477.139324 Eh
Sum of electronic and thermal Enthalpies -1477.138380 Eh
Sum of electronic and thermal Free Energies -1477.198309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3708 3.6521 -0.0023 5.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8159 -116.6029 -115.0891 -5.9112 0.0130 -0.0054

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