GENERAL INFO

Title: 000005200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 3
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: -847.931942914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7623 -7.2651 -7.9788 13.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3655 -95.5665 -108.9271 -13.5779 -10.6057 -4.2276

JOB |

Energies

Energy Value Units
SCF Done: -847.931928614 Eh
Zero-point correction 0.208229 Eh
Thermal correction to Energy 0.224511 Eh
Thermal correction to Enthalpy 0.225455 Eh
Thermal correction to Gibbs Free Energy 0.164392 Eh
Sum of electronic and zero-point Energies -847.723700 Eh
Sum of electronic and thermal Energies -847.707418 Eh
Sum of electronic and thermal Enthalpies -847.706474 Eh
Sum of electronic and thermal Free Energies -847.767537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8909 10.0653 3.5866 13.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2226 -101.9533 -98.1601 18.3181 7.8741 -1.9840

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