GENERAL INFO

Title: 000249877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2
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: -702.679457927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2441 -0.4120 -1.3236 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9891 -88.0970 -87.5913 -0.7359 0.7627 -9.0012

JOB |

Energies

Energy Value Units
SCF Done: -702.679468172 Eh
Zero-point correction 0.223403 Eh
Thermal correction to Energy 0.236781 Eh
Thermal correction to Enthalpy 0.237725 Eh
Thermal correction to Gibbs Free Energy 0.182018 Eh
Sum of electronic and zero-point Energies -702.456065 Eh
Sum of electronic and thermal Energies -702.442687 Eh
Sum of electronic and thermal Enthalpies -702.441743 Eh
Sum of electronic and thermal Free Energies -702.497450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3845 0.2446 -1.2217 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7306 -79.7778 -96.7572 -1.3149 -0.9010 -3.1659

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