GENERAL INFO

Title: 000147250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 2
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: -625.263080835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7458 6.0188 -0.7383 9.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9882 -67.0539 -77.2762 -8.3145 1.9199 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -625.263095360 Eh
Zero-point correction 0.185587 Eh
Thermal correction to Energy 0.199095 Eh
Thermal correction to Enthalpy 0.200039 Eh
Thermal correction to Gibbs Free Energy 0.144634 Eh
Sum of electronic and zero-point Energies -625.077508 Eh
Sum of electronic and thermal Energies -625.064001 Eh
Sum of electronic and thermal Enthalpies -625.063056 Eh
Sum of electronic and thermal Free Energies -625.118461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4642 6.3636 0.0118 9.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8668 -68.1200 -77.0683 -9.6803 -0.0175 0.0038

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