GENERAL INFO

Title: 000070313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47221
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: -548.982238144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2991 -4.6235 -1.0279 5.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6916 -68.1481 -71.7386 7.5221 0.5086 1.6450

JOB |

Energies

Energy Value Units
SCF Done: -548.982245559 Eh
Zero-point correction 0.163448 Eh
Thermal correction to Energy 0.173178 Eh
Thermal correction to Enthalpy 0.174122 Eh
Thermal correction to Gibbs Free Energy 0.127587 Eh
Sum of electronic and zero-point Energies -548.818797 Eh
Sum of electronic and thermal Energies -548.809068 Eh
Sum of electronic and thermal Enthalpies -548.808124 Eh
Sum of electronic and thermal Free Energies -548.854658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4405 4.5996 0.5692 5.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8509 -67.8761 -72.3397 6.3977 2.2305 -0.1766

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