GENERAL INFO

Title: 000085257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -663.159851209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5056 -0.0025 -0.0010 4.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0213 -49.3452 -49.3456 0.0041 0.0015 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -663.159851153 Eh
Zero-point correction 0.045752 Eh
Thermal correction to Energy 0.051751 Eh
Thermal correction to Enthalpy 0.052695 Eh
Thermal correction to Gibbs Free Energy 0.016461 Eh
Sum of electronic and zero-point Energies -663.114099 Eh
Sum of electronic and thermal Energies -663.108100 Eh
Sum of electronic and thermal Enthalpies -663.107156 Eh
Sum of electronic and thermal Free Energies -663.143391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4169 0.0038 0.0019 4.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8564 -49.3454 -49.3454 -0.0075 -0.0033 -0.0003

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