GENERAL INFO

Title: 000251103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4O3S
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: -892.193495100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1499 0.1858 0.0000 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7585 -61.7072 -72.0751 5.7238 0.0004 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -892.193506991 Eh
Zero-point correction 0.094994 Eh
Thermal correction to Energy 0.103972 Eh
Thermal correction to Enthalpy 0.104916 Eh
Thermal correction to Gibbs Free Energy 0.060758 Eh
Sum of electronic and zero-point Energies -892.098513 Eh
Sum of electronic and thermal Energies -892.089535 Eh
Sum of electronic and thermal Enthalpies -892.088591 Eh
Sum of electronic and thermal Free Energies -892.132749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1368 0.3420 0.0000 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1578 -62.4454 -72.0751 -7.1862 0.0006 -0.0009

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