GENERAL INFO

Title: 000012765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 1 S 1
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: -744.264693168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8113 -2.4419 -0.0014 3.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2982 -52.6247 -65.5858 1.2023 -0.0057 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -744.264703717 Eh
Zero-point correction 0.128166 Eh
Thermal correction to Energy 0.137369 Eh
Thermal correction to Enthalpy 0.138313 Eh
Thermal correction to Gibbs Free Energy 0.093414 Eh
Sum of electronic and zero-point Energies -744.136538 Eh
Sum of electronic and thermal Energies -744.127335 Eh
Sum of electronic and thermal Enthalpies -744.126390 Eh
Sum of electronic and thermal Free Energies -744.171290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7797 -2.4650 -0.0014 3.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0502 -52.9888 -65.5858 1.8844 -0.0053 0.0037

Report data Creative Commons License
This HTML file Creative Commons License