GENERAL INFO

Title: 000129830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1795.22551917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 3.3947 0.5726 3.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6273 -136.7052 -141.0262 -0.6452 20.9929 1.6004

JOB |

Energies

Energy Value Units
SCF Done: -1795.22547426 Eh
Zero-point correction 0.166134 Eh
Thermal correction to Energy 0.187070 Eh
Thermal correction to Enthalpy 0.188014 Eh
Thermal correction to Gibbs Free Energy 0.115674 Eh
Sum of electronic and zero-point Energies -1795.059341 Eh
Sum of electronic and thermal Energies -1795.038404 Eh
Sum of electronic and thermal Enthalpies -1795.037460 Eh
Sum of electronic and thermal Free Energies -1795.109801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3400 3.4416 0.1770 3.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3693 -134.9765 -142.4994 1.5831 21.2719 0.8487

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