GENERAL INFO

Title: 000122989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 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: -1028.90519974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3662 -2.1848 0.2096 4.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1138 -95.8877 -111.3928 -11.0205 0.4407 -0.5645

JOB |

Energies

Energy Value Units
SCF Done: -1028.90517318 Eh
Zero-point correction 0.192198 Eh
Thermal correction to Energy 0.205152 Eh
Thermal correction to Enthalpy 0.206097 Eh
Thermal correction to Gibbs Free Energy 0.151094 Eh
Sum of electronic and zero-point Energies -1028.712975 Eh
Sum of electronic and thermal Energies -1028.700021 Eh
Sum of electronic and thermal Enthalpies -1028.699077 Eh
Sum of electronic and thermal Free Energies -1028.754079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9084 0.9343 0.0028 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8834 -89.6492 -111.4116 -5.1833 0.0081 -0.0004

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