GENERAL INFO

Title: 000235295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O3
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: -793.890588769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8574 -0.5396 0.3836 2.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8532 -96.1370 -90.2834 -3.4779 1.6846 3.4089

JOB |

Energies

Energy Value Units
SCF Done: -793.890606680 Eh
Zero-point correction 0.215653 Eh
Thermal correction to Energy 0.231570 Eh
Thermal correction to Enthalpy 0.232514 Eh
Thermal correction to Gibbs Free Energy 0.172386 Eh
Sum of electronic and zero-point Energies -793.674954 Eh
Sum of electronic and thermal Energies -793.659036 Eh
Sum of electronic and thermal Enthalpies -793.658092 Eh
Sum of electronic and thermal Free Energies -793.718221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7553 0.9610 -0.2947 2.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9311 -96.0071 -89.4330 3.1681 -1.4222 2.2430

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