GENERAL INFO

Title: 000269767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NOS
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: -838.768635166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6124 -4.4189 -0.7778 4.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3370 -73.7613 -73.3678 6.2400 -5.7768 -4.7728

JOB |

Energies

Energy Value Units
SCF Done: -838.768606257 Eh
Zero-point correction 0.173318 Eh
Thermal correction to Energy 0.184613 Eh
Thermal correction to Enthalpy 0.185557 Eh
Thermal correction to Gibbs Free Energy 0.133599 Eh
Sum of electronic and zero-point Energies -838.595288 Eh
Sum of electronic and thermal Energies -838.583994 Eh
Sum of electronic and thermal Enthalpies -838.583049 Eh
Sum of electronic and thermal Free Energies -838.635007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5574 4.3126 1.3061 4.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7588 -72.4747 -73.6176 -8.9109 3.4189 -4.7976

Report data Creative Commons License
This HTML file Creative Commons License