GENERAL INFO

Title: 000251515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O
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: -549.005225564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2202 -1.7478 0.0084 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1151 -65.9501 -72.2271 4.7658 -0.0018 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -549.005225959 Eh
Zero-point correction 0.163313 Eh
Thermal correction to Energy 0.173562 Eh
Thermal correction to Enthalpy 0.174506 Eh
Thermal correction to Gibbs Free Energy 0.127086 Eh
Sum of electronic and zero-point Energies -548.841913 Eh
Sum of electronic and thermal Energies -548.831664 Eh
Sum of electronic and thermal Enthalpies -548.830720 Eh
Sum of electronic and thermal Free Energies -548.878140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2143 1.7686 0.0007 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4376 -66.0060 -72.2271 5.1568 -0.0047 0.0005

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