GENERAL INFO

Title: 000067944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1325.40691945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3087 0.0216 -2.9841 5.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7894 -89.7340 -92.5167 3.2574 14.7833 3.0266

JOB |

Energies

Energy Value Units
SCF Done: -1325.40691896 Eh
Zero-point correction 0.122094 Eh
Thermal correction to Energy 0.134661 Eh
Thermal correction to Enthalpy 0.135605 Eh
Thermal correction to Gibbs Free Energy 0.082390 Eh
Sum of electronic and zero-point Energies -1325.284825 Eh
Sum of electronic and thermal Energies -1325.272258 Eh
Sum of electronic and thermal Enthalpies -1325.271314 Eh
Sum of electronic and thermal Free Energies -1325.324529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2463 -0.3118 3.0559 5.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1059 -88.7749 -93.9967 -4.2556 12.8746 -3.2494

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