GENERAL INFO

Title: 000292174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NOS
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: -1027.88736828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8131 -1.9198 -0.0002 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1878 -106.1422 -96.8971 -1.1389 -0.0126 0.0201

JOB |

Energies

Energy Value Units
SCF Done: -1027.88736837 Eh
Zero-point correction 0.183036 Eh
Thermal correction to Energy 0.195165 Eh
Thermal correction to Enthalpy 0.196109 Eh
Thermal correction to Gibbs Free Energy 0.143625 Eh
Sum of electronic and zero-point Energies -1027.704333 Eh
Sum of electronic and thermal Energies -1027.692203 Eh
Sum of electronic and thermal Enthalpies -1027.691259 Eh
Sum of electronic and thermal Free Energies -1027.743743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8116 -1.9213 -0.0018 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3905 -106.4861 -96.8971 0.9018 -0.0085 -0.0288

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