GENERAL INFO

Title: 000038770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 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: -1348.73911093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0291 0.4037 0.1202 7.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7731 -89.8769 -102.1963 7.3813 -1.3958 -0.6758

JOB |

Energies

Energy Value Units
SCF Done: -1348.73908291 Eh
Zero-point correction 0.165284 Eh
Thermal correction to Energy 0.178262 Eh
Thermal correction to Enthalpy 0.179206 Eh
Thermal correction to Gibbs Free Energy 0.122981 Eh
Sum of electronic and zero-point Energies -1348.573799 Eh
Sum of electronic and thermal Energies -1348.560821 Eh
Sum of electronic and thermal Enthalpies -1348.559877 Eh
Sum of electronic and thermal Free Energies -1348.616102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0182 0.5695 -0.0632 7.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7501 -90.6369 -101.7209 -7.4650 -2.4813 2.4117

Report data Creative Commons License
This HTML file Creative Commons License