GENERAL INFO

Title: 000006967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 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: -1608.30431279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1605 -4.2378 2.7712 9.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0772 -132.7382 -121.9540 -15.5779 11.9647 -3.5178

JOB |

Energies

Energy Value Units
SCF Done: -1608.30433290 Eh
Zero-point correction 0.180383 Eh
Thermal correction to Energy 0.198641 Eh
Thermal correction to Enthalpy 0.199586 Eh
Thermal correction to Gibbs Free Energy 0.129858 Eh
Sum of electronic and zero-point Energies -1608.123950 Eh
Sum of electronic and thermal Energies -1608.105692 Eh
Sum of electronic and thermal Enthalpies -1608.104747 Eh
Sum of electronic and thermal Free Energies -1608.174475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0890 -2.7413 -4.3898 9.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7006 -136.3955 -117.0896 9.5178 14.3526 0.8809

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