GENERAL INFO

Title: 000252846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3S
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: -973.086014449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3201 -0.0920 -5.8459 7.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1183 -88.4650 -84.8765 3.4415 5.1018 1.1307

JOB |

Energies

Energy Value Units
SCF Done: -973.085938581 Eh
Zero-point correction 0.192345 Eh
Thermal correction to Energy 0.206971 Eh
Thermal correction to Enthalpy 0.207915 Eh
Thermal correction to Gibbs Free Energy 0.148639 Eh
Sum of electronic and zero-point Energies -972.893594 Eh
Sum of electronic and thermal Energies -972.878967 Eh
Sum of electronic and thermal Enthalpies -972.878023 Eh
Sum of electronic and thermal Free Energies -972.937300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0884 0.1612 -5.0399 7.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2081 -88.8716 -87.3256 5.5863 -7.7718 -0.9907

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