GENERAL INFO

Title: 000038348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1028.15606732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8153 -0.0017 2.5764 3.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6714 -105.1963 -96.4932 0.0016 -0.6216 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1028.15606736 Eh
Zero-point correction 0.196786 Eh
Thermal correction to Energy 0.211220 Eh
Thermal correction to Enthalpy 0.212164 Eh
Thermal correction to Gibbs Free Energy 0.152702 Eh
Sum of electronic and zero-point Energies -1027.959281 Eh
Sum of electronic and thermal Energies -1027.944847 Eh
Sum of electronic and thermal Enthalpies -1027.943903 Eh
Sum of electronic and thermal Free Energies -1028.003366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8146 -0.0031 2.5769 3.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4889 -105.1963 -96.3093 0.0043 -0.2903 -0.0045

Report data Creative Commons License
This HTML file Creative Commons License