GENERAL INFO

Title: 000168002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 2 S 2
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: -1286.36164274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3980 -1.5627 -0.5345 1.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6416 -86.9171 -88.7784 14.3237 1.7603 -4.8420

JOB |

Energies

Energy Value Units
SCF Done: -1286.36165170 Eh
Zero-point correction 0.098400 Eh
Thermal correction to Energy 0.109021 Eh
Thermal correction to Enthalpy 0.109965 Eh
Thermal correction to Gibbs Free Energy 0.061649 Eh
Sum of electronic and zero-point Energies -1286.263251 Eh
Sum of electronic and thermal Energies -1286.252631 Eh
Sum of electronic and thermal Enthalpies -1286.251687 Eh
Sum of electronic and thermal Free Energies -1286.300003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0962 1.6962 -0.0201 1.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7292 -83.5714 -86.1015 -16.3603 -0.0392 -0.0294

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