GENERAL INFO

Title: 000006637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 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: -953.049541847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6700 5.5723 -2.5670 7.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2504 -92.4470 -85.0561 9.9367 -3.9279 3.9005

JOB |

Energies

Energy Value Units
SCF Done: -953.049536023 Eh
Zero-point correction 0.203790 Eh
Thermal correction to Energy 0.218646 Eh
Thermal correction to Enthalpy 0.219590 Eh
Thermal correction to Gibbs Free Energy 0.160181 Eh
Sum of electronic and zero-point Energies -952.845746 Eh
Sum of electronic and thermal Energies -952.830890 Eh
Sum of electronic and thermal Enthalpies -952.829946 Eh
Sum of electronic and thermal Free Energies -952.889355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6279 5.6521 -2.4670 7.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1469 -92.3878 -84.8301 8.5571 -3.1671 3.6130

Report data Creative Commons License
This HTML file Creative Commons License