GENERAL INFO

Title: 000065253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38603
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: -847.931932877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5291 -7.6708 7.8581 13.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9376 -95.8440 -108.3482 -13.5440 10.7926 4.3945

JOB |

Energies

Energy Value Units
SCF Done: -847.931924851 Eh
Zero-point correction 0.208208 Eh
Thermal correction to Energy 0.224502 Eh
Thermal correction to Enthalpy 0.225446 Eh
Thermal correction to Gibbs Free Energy 0.164346 Eh
Sum of electronic and zero-point Energies -847.723717 Eh
Sum of electronic and thermal Energies -847.707423 Eh
Sum of electronic and thermal Enthalpies -847.706479 Eh
Sum of electronic and thermal Free Energies -847.767579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9027 10.0675 3.5671 13.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1603 -101.9754 -98.1776 -18.3510 -7.9010 -1.9177

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