GENERAL INFO

Title: 000003540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 2 S 1
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: -1177.76477149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0850 0.5771 3.7883 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9466 -122.5450 -110.5017 10.1451 -8.1130 -12.5011

JOB |

Energies

Energy Value Units
SCF Done: -1177.76475089 Eh
Zero-point correction 0.255532 Eh
Thermal correction to Energy 0.273615 Eh
Thermal correction to Enthalpy 0.274559 Eh
Thermal correction to Gibbs Free Energy 0.207098 Eh
Sum of electronic and zero-point Energies -1177.509219 Eh
Sum of electronic and thermal Energies -1177.491136 Eh
Sum of electronic and thermal Enthalpies -1177.490192 Eh
Sum of electronic and thermal Free Energies -1177.557653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1278 2.7209 -2.6805 3.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2878 -102.5815 -130.5075 -13.1183 -2.3107 -2.2721

Report data Creative Commons License
This HTML file Creative Commons License