GENERAL INFO

Title: 000036825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23571
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: -1348.79980472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5567 -0.3954 0.7947 3.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6265 -114.1280 -94.0202 -1.6569 1.7967 -2.1121

JOB |

Energies

Energy Value Units
SCF Done: -1348.79979538 Eh
Zero-point correction 0.164175 Eh
Thermal correction to Energy 0.178114 Eh
Thermal correction to Enthalpy 0.179058 Eh
Thermal correction to Gibbs Free Energy 0.121648 Eh
Sum of electronic and zero-point Energies -1348.635620 Eh
Sum of electronic and thermal Energies -1348.621682 Eh
Sum of electronic and thermal Enthalpies -1348.620738 Eh
Sum of electronic and thermal Free Energies -1348.678148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5637 -0.3437 0.7859 3.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0579 -114.3191 -93.9186 -1.2326 1.3405 -1.0190

Report data Creative Commons License
This HTML file Creative Commons License