GENERAL INFO

Title: 000013910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9692
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: -1028.14444027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8434 -0.1414 -2.1122 3.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5384 -83.1935 -102.7045 4.5462 3.7939 -0.7894

JOB |

Energies

Energy Value Units
SCF Done: -1028.14442495 Eh
Zero-point correction 0.196485 Eh
Thermal correction to Energy 0.210870 Eh
Thermal correction to Enthalpy 0.211814 Eh
Thermal correction to Gibbs Free Energy 0.153452 Eh
Sum of electronic and zero-point Energies -1027.947940 Eh
Sum of electronic and thermal Energies -1027.933555 Eh
Sum of electronic and thermal Enthalpies -1027.932611 Eh
Sum of electronic and thermal Free Energies -1027.990973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8554 0.2619 -2.0844 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1546 -83.5472 -102.1387 3.3693 4.7325 3.1266

Report data Creative Commons License
This HTML file Creative Commons License