GENERAL INFO

Title: 000160226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -776.862354283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4027 5.1394 0.2280 5.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9571 -50.4319 -53.4723 6.2073 -1.0307 -0.1793

JOB |

Energies

Energy Value Units
SCF Done: -776.862345043 Eh
Zero-point correction 0.064632 Eh
Thermal correction to Energy 0.073496 Eh
Thermal correction to Enthalpy 0.074440 Eh
Thermal correction to Gibbs Free Energy 0.030629 Eh
Sum of electronic and zero-point Energies -776.797713 Eh
Sum of electronic and thermal Energies -776.788849 Eh
Sum of electronic and thermal Enthalpies -776.787905 Eh
Sum of electronic and thermal Free Energies -776.831716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2873 5.1521 -0.0140 5.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0061 -50.7013 -53.6033 7.0210 -0.0041 -0.0119

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