GENERAL INFO

Title: 000033770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -912.686548306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1579 4.3879 0.1491 4.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5695 -78.5100 -82.9372 8.6825 -7.8751 0.2997

JOB |

Energies

Energy Value Units
SCF Done: -912.686547461 Eh
Zero-point correction 0.154422 Eh
Thermal correction to Energy 0.166596 Eh
Thermal correction to Enthalpy 0.167540 Eh
Thermal correction to Gibbs Free Energy 0.115005 Eh
Sum of electronic and zero-point Energies -912.532125 Eh
Sum of electronic and thermal Energies -912.519952 Eh
Sum of electronic and thermal Enthalpies -912.519007 Eh
Sum of electronic and thermal Free Energies -912.571543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9631 -3.2128 -3.0607 4.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0699 -80.0911 -83.2152 0.0962 8.5873 2.2935

Report data Creative Commons License
This HTML file Creative Commons License