GENERAL INFO

Title: 000230770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O
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: -625.178504610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5502 0.0280 2.2909 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3460 -60.4832 -84.0368 9.9399 5.4783 -8.1452

JOB |

Energies

Energy Value Units
SCF Done: -625.178506461 Eh
Zero-point correction 0.176176 Eh
Thermal correction to Energy 0.187655 Eh
Thermal correction to Enthalpy 0.188599 Eh
Thermal correction to Gibbs Free Energy 0.138996 Eh
Sum of electronic and zero-point Energies -625.002331 Eh
Sum of electronic and thermal Energies -624.990851 Eh
Sum of electronic and thermal Enthalpies -624.989907 Eh
Sum of electronic and thermal Free Energies -625.039510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6293 -0.2047 2.2612 2.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3356 -59.2864 -85.3192 9.8570 6.2153 -5.3417

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