GENERAL INFO

Title: 000236218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4N2O2S2
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: -1514.57724367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1386 0.0051 1.4083 5.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1277 -152.5601 -118.1887 -0.0320 11.2862 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -1514.57723703 Eh
Zero-point correction 0.127004 Eh
Thermal correction to Energy 0.143250 Eh
Thermal correction to Enthalpy 0.144195 Eh
Thermal correction to Gibbs Free Energy 0.080645 Eh
Sum of electronic and zero-point Energies -1514.450233 Eh
Sum of electronic and thermal Energies -1514.433987 Eh
Sum of electronic and thermal Enthalpies -1514.433043 Eh
Sum of electronic and thermal Free Energies -1514.496592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9361 -0.0003 -2.0058 5.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9523 -152.5602 -120.8508 0.0029 -8.4068 -0.0020

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