GENERAL INFO

Title: 000146921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 3 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: -1384.52446380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8115 -0.8846 -3.2106 5.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5873 -89.3888 -98.5933 -5.2530 14.8649 1.2462

JOB |

Energies

Energy Value Units
SCF Done: -1384.52445040 Eh
Zero-point correction 0.137791 Eh
Thermal correction to Energy 0.151602 Eh
Thermal correction to Enthalpy 0.152546 Eh
Thermal correction to Gibbs Free Energy 0.096638 Eh
Sum of electronic and zero-point Energies -1384.386660 Eh
Sum of electronic and thermal Energies -1384.372849 Eh
Sum of electronic and thermal Enthalpies -1384.371905 Eh
Sum of electronic and thermal Free Energies -1384.427813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7552 -1.1814 3.1818 5.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1446 -89.6173 -99.8690 3.6320 14.4680 -0.1189

Report data Creative Commons License
This HTML file Creative Commons License