GENERAL INFO

Title: 000206244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H6N4O4S
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: -996.869783599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6626 -1.2272 -0.7090 12.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5544 -79.5968 -66.5834 5.0495 2.9436 2.2937

JOB |

Energies

Energy Value Units
SCF Done: -996.869741344 Eh
Zero-point correction 0.110005 Eh
Thermal correction to Energy 0.121974 Eh
Thermal correction to Enthalpy 0.122919 Eh
Thermal correction to Gibbs Free Energy 0.070941 Eh
Sum of electronic and zero-point Energies -996.759737 Eh
Sum of electronic and thermal Energies -996.747767 Eh
Sum of electronic and thermal Enthalpies -996.746823 Eh
Sum of electronic and thermal Free Energies -996.798800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7306 -0.5202 0.0043 12.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7454 -66.8067 -80.6384 -1.2925 -0.0185 0.0092

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