GENERAL INFO

Title: 000119161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -493.318571916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2034 4.6656 0.2630 6.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5656 -94.2710 -61.5896 10.1085 1.1457 -2.8968

JOB |

Energies

Energy Value Units
SCF Done: -493.318595382 Eh
Zero-point correction 0.147881 Eh
Thermal correction to Energy 0.157253 Eh
Thermal correction to Enthalpy 0.158197 Eh
Thermal correction to Gibbs Free Energy 0.113187 Eh
Sum of electronic and zero-point Energies -493.170715 Eh
Sum of electronic and thermal Energies -493.161343 Eh
Sum of electronic and thermal Enthalpies -493.160398 Eh
Sum of electronic and thermal Free Energies -493.205409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4250 7.2567 -0.0281 7.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6406 -76.2555 -61.3480 -4.9684 -0.8114 -0.0063

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