GENERAL INFO

Title: 000290280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3S2
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: -1539.31393321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9815 -4.3711 0.1192 5.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7650 -124.6265 -118.5827 1.4374 -9.6645 9.9246

JOB |

Energies

Energy Value Units
SCF Done: -1539.31398030 Eh
Zero-point correction 0.206943 Eh
Thermal correction to Energy 0.224749 Eh
Thermal correction to Enthalpy 0.225693 Eh
Thermal correction to Gibbs Free Energy 0.158306 Eh
Sum of electronic and zero-point Energies -1539.107037 Eh
Sum of electronic and thermal Energies -1539.089231 Eh
Sum of electronic and thermal Enthalpies -1539.088287 Eh
Sum of electronic and thermal Free Energies -1539.155674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9888 -4.2719 -0.9054 5.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7401 -126.6523 -115.0299 3.2910 -8.7068 7.8952

Report data Creative Commons License
This HTML file Creative Commons License