GENERAL INFO

Title: 000040900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -1479.01526241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6858 1.4167 0.5187 3.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7931 -126.1134 -114.5069 -3.7637 -1.1782 8.0242

JOB |

Energies

Energy Value Units
SCF Done: -1479.01531018 Eh
Zero-point correction 0.171132 Eh
Thermal correction to Energy 0.185785 Eh
Thermal correction to Enthalpy 0.186730 Eh
Thermal correction to Gibbs Free Energy 0.128092 Eh
Sum of electronic and zero-point Energies -1478.844179 Eh
Sum of electronic and thermal Energies -1478.829525 Eh
Sum of electronic and thermal Enthalpies -1478.828581 Eh
Sum of electronic and thermal Free Energies -1478.887218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6746 1.3305 -0.7536 3.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2120 -128.6795 -112.0796 3.5424 -2.3278 -5.4889

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