GENERAL INFO

Title: 000009197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8211
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: -1028.87615208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2734 -2.0352 0.0000 2.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3584 -95.2910 -111.9092 -3.5749 -0.0003 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1028.87616571 Eh
Zero-point correction 0.191897 Eh
Thermal correction to Energy 0.203972 Eh
Thermal correction to Enthalpy 0.204916 Eh
Thermal correction to Gibbs Free Energy 0.153433 Eh
Sum of electronic and zero-point Energies -1028.684268 Eh
Sum of electronic and thermal Energies -1028.672194 Eh
Sum of electronic and thermal Enthalpies -1028.671250 Eh
Sum of electronic and thermal Free Energies -1028.722732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3727 1.9692 0.0000 2.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1136 -95.5889 -111.9090 4.6535 0.0002 -0.0013

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