GENERAL INFO

Title: 000062474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -701.707534528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7384 -1.8598 -0.9779 3.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0676 -45.9282 -49.9642 2.0205 2.4415 -1.2595

JOB |

Energies

Energy Value Units
SCF Done: -701.707547698 Eh
Zero-point correction 0.060811 Eh
Thermal correction to Energy 0.068488 Eh
Thermal correction to Enthalpy 0.069432 Eh
Thermal correction to Gibbs Free Energy 0.029093 Eh
Sum of electronic and zero-point Energies -701.646737 Eh
Sum of electronic and thermal Energies -701.639060 Eh
Sum of electronic and thermal Enthalpies -701.638116 Eh
Sum of electronic and thermal Free Energies -701.678455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7139 -2.1212 -0.2242 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1774 -46.7723 -47.7549 1.4907 5.6019 -1.0734

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