GENERAL INFO

Title: 000242133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2S
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: -896.713005110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 0.0742 -1.1402 1.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3955 -76.6310 -80.6299 -2.8308 7.3283 -0.4673

JOB |

Energies

Energy Value Units
SCF Done: -896.712999998 Eh
Zero-point correction 0.168705 Eh
Thermal correction to Energy 0.180505 Eh
Thermal correction to Enthalpy 0.181449 Eh
Thermal correction to Gibbs Free Energy 0.128793 Eh
Sum of electronic and zero-point Energies -896.544295 Eh
Sum of electronic and thermal Energies -896.532495 Eh
Sum of electronic and thermal Enthalpies -896.531551 Eh
Sum of electronic and thermal Free Energies -896.584207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5345 0.1993 1.1422 1.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3567 -76.3931 -80.2083 3.8009 7.0869 0.3953

Report data Creative Commons License
This HTML file Creative Commons License