GENERAL INFO

Title: 000085007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 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: -1142.37065821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1947 -6.3756 -1.3874 6.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8235 -106.6026 -113.8806 -18.4061 -6.9186 0.4146

JOB |

Energies

Energy Value Units
SCF Done: -1142.37065082 Eh
Zero-point correction 0.229704 Eh
Thermal correction to Energy 0.244759 Eh
Thermal correction to Enthalpy 0.245703 Eh
Thermal correction to Gibbs Free Energy 0.187902 Eh
Sum of electronic and zero-point Energies -1142.140947 Eh
Sum of electronic and thermal Energies -1142.125892 Eh
Sum of electronic and thermal Enthalpies -1142.124947 Eh
Sum of electronic and thermal Free Energies -1142.182748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0719 6.5213 0.2754 6.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6797 -103.7280 -114.5235 18.7806 0.9598 -4.4618

Report data Creative Commons License
This HTML file Creative Commons License