GENERAL INFO

Title: 000117579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 O 4 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: -775.872224877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.7796 0.0005 0.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9040 -57.2808 -46.3955 -0.0018 -0.6354 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -775.872223016 Eh
Zero-point correction 0.046039 Eh
Thermal correction to Energy 0.053648 Eh
Thermal correction to Enthalpy 0.054593 Eh
Thermal correction to Gibbs Free Energy 0.011645 Eh
Sum of electronic and zero-point Energies -775.826184 Eh
Sum of electronic and thermal Energies -775.818575 Eh
Sum of electronic and thermal Enthalpies -775.817630 Eh
Sum of electronic and thermal Free Energies -775.860578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7796 0.0000 0.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8833 -57.3876 -46.4162 0.0000 -0.0065 -0.0001

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