GENERAL INFO

Title: 000260145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10OS
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: -859.648261150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1810 3.3755 -1.8021 4.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0856 -76.6743 -79.7910 -3.0265 1.4456 5.7454

JOB |

Energies

Energy Value Units
SCF Done: -859.648217194 Eh
Zero-point correction 0.172587 Eh
Thermal correction to Energy 0.182902 Eh
Thermal correction to Enthalpy 0.183846 Eh
Thermal correction to Gibbs Free Energy 0.136259 Eh
Sum of electronic and zero-point Energies -859.475630 Eh
Sum of electronic and thermal Energies -859.465315 Eh
Sum of electronic and thermal Enthalpies -859.464371 Eh
Sum of electronic and thermal Free Energies -859.511958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9190 -3.4110 2.0196 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3936 -76.5840 -80.5764 1.7612 -0.5601 5.8792

Report data Creative Commons License
This HTML file Creative Commons License