GENERAL INFO

Title: 000007866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -778.082859456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 3.0884 -0.8309 3.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7676 -51.9122 -49.7560 -0.8221 -8.4996 -1.2216

JOB |

Energies

Energy Value Units
SCF Done: -778.082856114 Eh
Zero-point correction 0.089088 Eh
Thermal correction to Energy 0.097993 Eh
Thermal correction to Enthalpy 0.098938 Eh
Thermal correction to Gibbs Free Energy 0.055402 Eh
Sum of electronic and zero-point Energies -777.993769 Eh
Sum of electronic and thermal Energies -777.984863 Eh
Sum of electronic and thermal Enthalpies -777.983919 Eh
Sum of electronic and thermal Free Energies -778.027454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2241 3.1991 -0.0958 3.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2681 -51.9249 -46.6090 -1.8777 -6.7260 0.8004

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