GENERAL INFO

Title: 000255124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12OS
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: -822.786058222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1726 -3.7962 0.0280 4.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7063 -77.4410 -75.1271 2.9797 -0.0166 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -822.786051963 Eh
Zero-point correction 0.184928 Eh
Thermal correction to Energy 0.197350 Eh
Thermal correction to Enthalpy 0.198294 Eh
Thermal correction to Gibbs Free Energy 0.144767 Eh
Sum of electronic and zero-point Energies -822.601124 Eh
Sum of electronic and thermal Energies -822.588702 Eh
Sum of electronic and thermal Enthalpies -822.587758 Eh
Sum of electronic and thermal Free Energies -822.641284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9870 3.8966 0.0014 4.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7525 -76.7819 -75.1268 2.1679 -0.0036 -0.0066

Report data Creative Commons License
This HTML file Creative Commons License