GENERAL INFO

Title: 000288457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3S
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: -970.619165706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2503 0.2887 1.3234 2.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1978 -103.9099 -82.1864 -3.5053 0.0855 -3.2950

JOB |

Energies

Energy Value Units
SCF Done: -970.619141579 Eh
Zero-point correction 0.149552 Eh
Thermal correction to Energy 0.161378 Eh
Thermal correction to Enthalpy 0.162322 Eh
Thermal correction to Gibbs Free Energy 0.111800 Eh
Sum of electronic and zero-point Energies -970.469590 Eh
Sum of electronic and thermal Energies -970.457764 Eh
Sum of electronic and thermal Enthalpies -970.456820 Eh
Sum of electronic and thermal Free Energies -970.507341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2443 -0.4861 1.2746 2.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4352 -102.4180 -82.3199 -7.3983 0.6107 4.4723

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