GENERAL INFO

Title: 000261526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O2S
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: -889.568115730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9280 -1.8411 1.2458 6.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9293 -87.2826 -68.0164 -6.6544 2.9245 -0.2966

JOB |

Energies

Energy Value Units
SCF Done: -889.568129116 Eh
Zero-point correction 0.118640 Eh
Thermal correction to Energy 0.128084 Eh
Thermal correction to Enthalpy 0.129028 Eh
Thermal correction to Gibbs Free Energy 0.083090 Eh
Sum of electronic and zero-point Energies -889.449490 Eh
Sum of electronic and thermal Energies -889.440045 Eh
Sum of electronic and thermal Enthalpies -889.439101 Eh
Sum of electronic and thermal Free Energies -889.485039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4449 3.0400 1.0935 6.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8599 -88.5318 -67.8263 -2.2778 -3.2016 -0.1807

Report data Creative Commons License
This HTML file Creative Commons License