GENERAL INFO

Title: 000214802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2S
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: -1042.97914679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6333 -2.4872 1.0818 2.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3302 -94.8339 -95.5600 1.7326 -0.2708 -0.4400

JOB |

Energies

Energy Value Units
SCF Done: -1042.97915627 Eh
Zero-point correction 0.162514 Eh
Thermal correction to Energy 0.175570 Eh
Thermal correction to Enthalpy 0.176514 Eh
Thermal correction to Gibbs Free Energy 0.120374 Eh
Sum of electronic and zero-point Energies -1042.816643 Eh
Sum of electronic and thermal Energies -1042.803586 Eh
Sum of electronic and thermal Enthalpies -1042.802642 Eh
Sum of electronic and thermal Free Energies -1042.858782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7252 -2.6894 0.0071 2.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9755 -93.6598 -95.7738 1.3587 0.0167 0.0165

Report data Creative Commons License
This HTML file Creative Commons License