GENERAL INFO

Title: 000290036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2S
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: -895.433824159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5852 1.7593 3.1101 5.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8411 -69.7031 -83.8385 11.2556 12.0652 -3.8710

JOB |

Energies

Energy Value Units
SCF Done: -895.433831106 Eh
Zero-point correction 0.145675 Eh
Thermal correction to Energy 0.156429 Eh
Thermal correction to Enthalpy 0.157373 Eh
Thermal correction to Gibbs Free Energy 0.107836 Eh
Sum of electronic and zero-point Energies -895.288156 Eh
Sum of electronic and thermal Energies -895.277402 Eh
Sum of electronic and thermal Enthalpies -895.276458 Eh
Sum of electronic and thermal Free Energies -895.325995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6217 1.5433 -3.1815 5.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5185 -68.5986 -84.0971 -9.7392 11.0943 2.9647

Report data Creative Commons License
This HTML file Creative Commons License