GENERAL INFO

Title: 000081504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49913
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: -625.383000618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2422 2.3613 -0.0982 6.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1777 -76.9142 -76.2052 -13.1148 1.6141 1.0542

JOB |

Energies

Energy Value Units
SCF Done: -625.383001419 Eh
Zero-point correction 0.188790 Eh
Thermal correction to Energy 0.201604 Eh
Thermal correction to Enthalpy 0.202548 Eh
Thermal correction to Gibbs Free Energy 0.149913 Eh
Sum of electronic and zero-point Energies -625.194212 Eh
Sum of electronic and thermal Energies -625.181397 Eh
Sum of electronic and thermal Enthalpies -625.180453 Eh
Sum of electronic and thermal Free Energies -625.233089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3989 1.8925 -0.1474 6.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1733 -78.9432 -76.1386 13.2341 0.8725 -1.3653

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