GENERAL INFO

Title: 000078587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 3 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: -1010.94126421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1587 -3.9795 -1.2924 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0482 -101.0029 -88.2800 1.6660 0.6225 -0.9116

JOB |

Energies

Energy Value Units
SCF Done: -1010.94122605 Eh
Zero-point correction 0.196009 Eh
Thermal correction to Energy 0.211687 Eh
Thermal correction to Enthalpy 0.212631 Eh
Thermal correction to Gibbs Free Energy 0.149095 Eh
Sum of electronic and zero-point Energies -1010.745217 Eh
Sum of electronic and thermal Energies -1010.729539 Eh
Sum of electronic and thermal Enthalpies -1010.728595 Eh
Sum of electronic and thermal Free Energies -1010.792131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2816 4.0833 -0.1989 5.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2904 -98.5725 -89.3551 -1.7022 0.5138 3.6915

Report data Creative Commons License
This HTML file Creative Commons License