GENERAL INFO

Title: 000100879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 5 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: -1909.49912173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5697 6.2847 -7.9634 10.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6230 -158.8210 -154.1414 40.0477 -11.3768 -2.7286

JOB |

Energies

Energy Value Units
SCF Done: -1909.49913380 Eh
Zero-point correction 0.256565 Eh
Thermal correction to Energy 0.281169 Eh
Thermal correction to Enthalpy 0.282113 Eh
Thermal correction to Gibbs Free Energy 0.199077 Eh
Sum of electronic and zero-point Energies -1909.242569 Eh
Sum of electronic and thermal Energies -1909.217965 Eh
Sum of electronic and thermal Enthalpies -1909.217021 Eh
Sum of electronic and thermal Free Energies -1909.300057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3416 5.6746 8.4213 10.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1802 -157.8190 -156.1428 -40.0079 -14.8956 0.4225

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