GENERAL INFO

Title: 000083230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 2 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: -857.511043616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3078 -0.0063 -0.1567 2.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9730 -70.0013 -74.5522 13.2208 -2.8042 -1.4833

JOB |

Energies

Energy Value Units
SCF Done: -857.511065427 Eh
Zero-point correction 0.140807 Eh
Thermal correction to Energy 0.151466 Eh
Thermal correction to Enthalpy 0.152410 Eh
Thermal correction to Gibbs Free Energy 0.103618 Eh
Sum of electronic and zero-point Energies -857.370259 Eh
Sum of electronic and thermal Energies -857.359599 Eh
Sum of electronic and thermal Enthalpies -857.358655 Eh
Sum of electronic and thermal Free Energies -857.407448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3128 0.0252 0.0042 2.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5938 -69.5600 -74.9386 13.7487 0.0052 0.0071

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