GENERAL INFO

Title: 000056975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 O 6 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: -1643.21309998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7198 5.4329 0.0654 5.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7288 -117.9596 -116.8260 16.9004 17.2960 -5.1474

JOB |

Energies

Energy Value Units
SCF Done: -1643.21312492 Eh
Zero-point correction 0.145518 Eh
Thermal correction to Energy 0.163871 Eh
Thermal correction to Enthalpy 0.164815 Eh
Thermal correction to Gibbs Free Energy 0.095476 Eh
Sum of electronic and zero-point Energies -1643.067607 Eh
Sum of electronic and thermal Energies -1643.049254 Eh
Sum of electronic and thermal Enthalpies -1643.048310 Eh
Sum of electronic and thermal Free Energies -1643.117649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3865 5.4902 0.6412 5.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0292 -120.5659 -116.5324 -18.4255 14.3781 6.9208

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