GENERAL INFO

Title: 000104818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 4 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: -996.867595546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2606 -4.4812 -4.3899 8.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7096 -76.1958 -77.2883 14.2438 -3.1038 0.0997

JOB |

Energies

Energy Value Units
SCF Done: -996.867622036 Eh
Zero-point correction 0.110164 Eh
Thermal correction to Energy 0.122901 Eh
Thermal correction to Enthalpy 0.123846 Eh
Thermal correction to Gibbs Free Energy 0.070325 Eh
Sum of electronic and zero-point Energies -996.757458 Eh
Sum of electronic and thermal Energies -996.744721 Eh
Sum of electronic and thermal Enthalpies -996.743776 Eh
Sum of electronic and thermal Free Energies -996.797297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6944 4.5909 -1.0655 8.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7031 -69.3749 -79.9718 15.6125 1.2961 -0.1152

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