GENERAL INFO

Title: 000040299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -587.326862356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4799 -1.6379 -0.0004 2.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3850 -73.1121 -70.8142 -1.6783 -0.0306 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -587.326870091 Eh
Zero-point correction 0.182698 Eh
Thermal correction to Energy 0.194556 Eh
Thermal correction to Enthalpy 0.195500 Eh
Thermal correction to Gibbs Free Energy 0.145585 Eh
Sum of electronic and zero-point Energies -587.144172 Eh
Sum of electronic and thermal Energies -587.132314 Eh
Sum of electronic and thermal Enthalpies -587.131370 Eh
Sum of electronic and thermal Free Energies -587.181285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5096 -1.6104 0.0022 2.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5156 -73.1360 -70.8141 1.7258 -0.0032 0.0016

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