GENERAL INFO

Title: 000099437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 3 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: -1044.23310573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3336 0.1659 3.9397 7.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4580 -85.4830 -102.2841 0.1548 -16.9369 -0.2213

JOB |

Energies

Energy Value Units
SCF Done: -1044.23309242 Eh
Zero-point correction 0.194720 Eh
Thermal correction to Energy 0.210173 Eh
Thermal correction to Enthalpy 0.211118 Eh
Thermal correction to Gibbs Free Energy 0.151163 Eh
Sum of electronic and zero-point Energies -1044.038373 Eh
Sum of electronic and thermal Energies -1044.022919 Eh
Sum of electronic and thermal Enthalpies -1044.021975 Eh
Sum of electronic and thermal Free Energies -1044.081929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3877 0.1430 -3.8520 7.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2226 -85.4839 -101.4274 0.3800 -16.2357 0.2016

Report data Creative Commons License
This HTML file Creative Commons License