GENERAL INFO

Title: 000288682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O
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: -510.984026361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7063 -4.8959 0.2589 6.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5668 -56.5155 -68.1539 -5.3767 0.2472 -0.5347

JOB |

Energies

Energy Value Units
SCF Done: -510.984035004 Eh
Zero-point correction 0.157633 Eh
Thermal correction to Energy 0.168030 Eh
Thermal correction to Enthalpy 0.168974 Eh
Thermal correction to Gibbs Free Energy 0.120940 Eh
Sum of electronic and zero-point Energies -510.826402 Eh
Sum of electronic and thermal Energies -510.816005 Eh
Sum of electronic and thermal Enthalpies -510.815061 Eh
Sum of electronic and thermal Free Energies -510.863095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7680 -4.8428 0.0045 6.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0685 -56.8291 -68.1784 -4.5638 0.0163 0.0025

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