GENERAL INFO

Title: 000163497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 1 S 1
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: -1045.13757110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1459 0.7745 0.0015 1.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5486 -107.4668 -103.2330 -10.5046 -0.0536 0.0934

JOB |

Energies

Energy Value Units
SCF Done: -1045.13758963 Eh
Zero-point correction 0.193180 Eh
Thermal correction to Energy 0.206677 Eh
Thermal correction to Enthalpy 0.207621 Eh
Thermal correction to Gibbs Free Energy 0.152026 Eh
Sum of electronic and zero-point Energies -1044.944410 Eh
Sum of electronic and thermal Energies -1044.930913 Eh
Sum of electronic and thermal Enthalpies -1044.929969 Eh
Sum of electronic and thermal Free Energies -1044.985564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1939 -0.6987 -0.0007 1.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8898 -108.8244 -103.2329 7.9424 0.0261 0.0736

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