GENERAL INFO

Title: 000076630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -549.060608574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4627 -1.9600 -0.4309 4.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9489 -66.5175 -73.5043 4.7861 -4.3441 3.4551

JOB |

Energies

Energy Value Units
SCF Done: -549.060631707 Eh
Zero-point correction 0.163602 Eh
Thermal correction to Energy 0.174234 Eh
Thermal correction to Enthalpy 0.175178 Eh
Thermal correction to Gibbs Free Energy 0.126940 Eh
Sum of electronic and zero-point Energies -548.897030 Eh
Sum of electronic and thermal Energies -548.886398 Eh
Sum of electronic and thermal Enthalpies -548.885454 Eh
Sum of electronic and thermal Free Energies -548.933692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3435 2.2535 -0.0020 4.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5116 -64.9491 -75.6947 4.0916 -0.0053 0.0121

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