GENERAL INFO

Title: 000079917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 2 O 4 P 1 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: -1382.77360773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0095 1.6134 -0.4795 2.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1960 -76.7940 -104.1839 -4.2031 2.8802 3.2804

JOB |

Energies

Energy Value Units
SCF Done: -1382.77364220 Eh
Zero-point correction 0.158748 Eh
Thermal correction to Energy 0.174638 Eh
Thermal correction to Enthalpy 0.175582 Eh
Thermal correction to Gibbs Free Energy 0.113758 Eh
Sum of electronic and zero-point Energies -1382.614894 Eh
Sum of electronic and thermal Energies -1382.599004 Eh
Sum of electronic and thermal Enthalpies -1382.598060 Eh
Sum of electronic and thermal Free Energies -1382.659884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1565 -1.3792 -0.5584 2.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7186 -76.1873 -104.3646 -0.4437 -3.8719 -3.2115

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