GENERAL INFO

Title: 000234715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O3S
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: -1305.86200303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4904 7.0468 -1.7340 7.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1671 -113.5389 -112.7524 28.7189 16.4121 -17.7529

JOB |

Energies

Energy Value Units
SCF Done: -1305.86197899 Eh
Zero-point correction 0.231891 Eh
Thermal correction to Energy 0.251124 Eh
Thermal correction to Enthalpy 0.252068 Eh
Thermal correction to Gibbs Free Energy 0.182211 Eh
Sum of electronic and zero-point Energies -1305.630088 Eh
Sum of electronic and thermal Energies -1305.610855 Eh
Sum of electronic and thermal Enthalpies -1305.609911 Eh
Sum of electronic and thermal Free Energies -1305.679768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7312 6.6126 -1.1028 7.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7796 -107.9490 -124.8154 -24.2843 23.1478 17.3524

Report data Creative Commons License
This HTML file Creative Commons License