GENERAL INFO

Title: 000243386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O
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: -663.108469674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1382 -1.3774 -2.3517 3.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8370 -89.4304 -87.5184 2.3944 3.4008 -4.6603

JOB |

Energies

Energy Value Units
SCF Done: -663.108440178 Eh
Zero-point correction 0.178164 Eh
Thermal correction to Energy 0.190292 Eh
Thermal correction to Enthalpy 0.191236 Eh
Thermal correction to Gibbs Free Energy 0.138194 Eh
Sum of electronic and zero-point Energies -662.930276 Eh
Sum of electronic and thermal Energies -662.918148 Eh
Sum of electronic and thermal Enthalpies -662.917204 Eh
Sum of electronic and thermal Free Energies -662.970247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1108 -2.7422 0.1663 3.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8746 -91.5763 -84.5958 -3.9579 -3.1541 -3.7910

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