GENERAL INFO

Title: 000154489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 1
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: -625.145217568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3755 1.4142 -0.9766 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9143 -69.1278 -85.7688 28.1700 2.3292 1.8581

JOB |

Energies

Energy Value Units
SCF Done: -625.145220703 Eh
Zero-point correction 0.175593 Eh
Thermal correction to Energy 0.187013 Eh
Thermal correction to Enthalpy 0.187957 Eh
Thermal correction to Gibbs Free Energy 0.136824 Eh
Sum of electronic and zero-point Energies -624.969628 Eh
Sum of electronic and thermal Energies -624.958207 Eh
Sum of electronic and thermal Enthalpies -624.957263 Eh
Sum of electronic and thermal Free Energies -625.008396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3855 1.3615 -1.0260 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7503 -69.4645 -85.9185 28.4152 1.5776 1.2608

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