GENERAL INFO

Title: 000080523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50605
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: -625.305978743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0776 -4.4260 -1.9700 4.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0295 -78.6879 -77.2087 11.8830 -0.7605 -4.6135

JOB |

Energies

Energy Value Units
SCF Done: -625.305936245 Eh
Zero-point correction 0.184720 Eh
Thermal correction to Energy 0.198346 Eh
Thermal correction to Enthalpy 0.199290 Eh
Thermal correction to Gibbs Free Energy 0.142313 Eh
Sum of electronic and zero-point Energies -625.121216 Eh
Sum of electronic and thermal Energies -625.107590 Eh
Sum of electronic and thermal Enthalpies -625.106646 Eh
Sum of electronic and thermal Free Energies -625.163623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3052 4.7079 1.5410 4.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5245 -76.7409 -75.9726 0.4242 -0.4585 -4.2857

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