GENERAL INFO

Title: 000187661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H6O4S
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: -778.157443751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 1.7312 0.0221 1.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6758 -49.2042 -52.7890 -0.0440 9.9806 0.2792

JOB |

Energies

Energy Value Units
SCF Done: -778.157422907 Eh
Zero-point correction 0.084564 Eh
Thermal correction to Energy 0.095663 Eh
Thermal correction to Enthalpy 0.096607 Eh
Thermal correction to Gibbs Free Energy 0.046924 Eh
Sum of electronic and zero-point Energies -778.072859 Eh
Sum of electronic and thermal Energies -778.061760 Eh
Sum of electronic and thermal Enthalpies -778.060816 Eh
Sum of electronic and thermal Free Energies -778.110499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 -1.7317 0.0251 1.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3090 -46.3355 -52.1628 -0.0905 -10.3406 -0.0240

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