GENERAL INFO

Title: 000076242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 1 O 3 S 2
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: -1156.20051401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0623 -0.7896 1.4811 6.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9655 -64.4898 -64.3103 -7.7636 6.6929 -2.1550

JOB |

Energies

Energy Value Units
SCF Done: -1156.20054875 Eh
Zero-point correction 0.101796 Eh
Thermal correction to Energy 0.113694 Eh
Thermal correction to Enthalpy 0.114638 Eh
Thermal correction to Gibbs Free Energy 0.062511 Eh
Sum of electronic and zero-point Energies -1156.098753 Eh
Sum of electronic and thermal Energies -1156.086855 Eh
Sum of electronic and thermal Enthalpies -1156.085911 Eh
Sum of electronic and thermal Free Energies -1156.138038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1749 0.5349 1.0710 6.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5127 -66.3209 -60.5982 -1.1051 9.2838 0.8155

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