GENERAL INFO

Title: 000082162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -494.020520962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0313 -1.4071 -0.7254 3.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0075 -67.5142 -57.6101 11.0153 1.2982 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -494.020541441 Eh
Zero-point correction 0.161430 Eh
Thermal correction to Energy 0.171634 Eh
Thermal correction to Enthalpy 0.172578 Eh
Thermal correction to Gibbs Free Energy 0.126221 Eh
Sum of electronic and zero-point Energies -493.859111 Eh
Sum of electronic and thermal Energies -493.848908 Eh
Sum of electronic and thermal Enthalpies -493.847963 Eh
Sum of electronic and thermal Free Energies -493.894320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1110 -1.2134 0.7377 3.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2319 -68.9286 -57.6295 -10.5080 1.2247 0.1690

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