GENERAL INFO

Title: 000026074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 1 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: -837.654027924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4293 1.5920 0.0001 1.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2060 -68.2974 -76.9188 -0.6984 -0.0002 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -837.653996770 Eh
Zero-point correction 0.153296 Eh
Thermal correction to Energy 0.163542 Eh
Thermal correction to Enthalpy 0.164487 Eh
Thermal correction to Gibbs Free Energy 0.116185 Eh
Sum of electronic and zero-point Energies -837.500701 Eh
Sum of electronic and thermal Energies -837.490454 Eh
Sum of electronic and thermal Enthalpies -837.489510 Eh
Sum of electronic and thermal Free Energies -837.537812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3526 -1.6108 -0.0001 1.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9645 -68.4348 -76.9184 1.8565 0.0002 0.0012

Report data Creative Commons License
This HTML file Creative Commons License