GENERAL INFO

Title: 000072658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -531.143035602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4746 3.3029 -1.0401 9.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6293 -44.6455 -63.5346 -2.3560 -1.4308 1.3736

JOB |

Energies

Energy Value Units
SCF Done: -531.143031903 Eh
Zero-point correction 0.156334 Eh
Thermal correction to Energy 0.166175 Eh
Thermal correction to Enthalpy 0.167119 Eh
Thermal correction to Gibbs Free Energy 0.120620 Eh
Sum of electronic and zero-point Energies -530.986698 Eh
Sum of electronic and thermal Energies -530.976857 Eh
Sum of electronic and thermal Enthalpies -530.975913 Eh
Sum of electronic and thermal Free Energies -531.022412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7343 -2.5102 -1.0313 9.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8378 -45.5657 -63.4390 -1.0741 1.6325 -1.4653

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