GENERAL INFO

Title: 000084832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54620
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: -778.046234168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6175 -0.4456 0.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2652 -55.2322 -55.2495 0.0008 -0.0006 -0.2387

JOB |

Energies

Energy Value Units
SCF Done: -778.046225380 Eh
Zero-point correction 0.087351 Eh
Thermal correction to Energy 0.095570 Eh
Thermal correction to Enthalpy 0.096514 Eh
Thermal correction to Gibbs Free Energy 0.054330 Eh
Sum of electronic and zero-point Energies -777.958875 Eh
Sum of electronic and thermal Energies -777.950656 Eh
Sum of electronic and thermal Enthalpies -777.949711 Eh
Sum of electronic and thermal Free Energies -777.991895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7611 0.0243 0.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2647 -55.3114 -55.0156 0.0001 -0.0027 -0.0281

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