GENERAL INFO

Title: 000079296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 1 O 4 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: -1231.17799874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9597 -4.6309 3.6443 6.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9192 -70.0695 -76.4414 4.3525 11.7146 -0.9115

JOB |

Energies

Energy Value Units
SCF Done: -1231.17795051 Eh
Zero-point correction 0.102383 Eh
Thermal correction to Energy 0.115131 Eh
Thermal correction to Enthalpy 0.116075 Eh
Thermal correction to Gibbs Free Energy 0.063139 Eh
Sum of electronic and zero-point Energies -1231.075568 Eh
Sum of electronic and thermal Energies -1231.062819 Eh
Sum of electronic and thermal Enthalpies -1231.061875 Eh
Sum of electronic and thermal Free Energies -1231.114812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5633 4.8694 2.8780 6.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3641 -70.5168 -74.7075 1.5632 -12.8785 -3.7343

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