GENERAL INFO

Title: 000008041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -532.010478943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0583 0.7685 0.5749 0.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3702 -63.1989 -65.0045 7.9528 -10.6584 1.5423

JOB |

Energies

Energy Value Units
SCF Done: -532.010510791 Eh
Zero-point correction 0.165119 Eh
Thermal correction to Energy 0.177043 Eh
Thermal correction to Enthalpy 0.177987 Eh
Thermal correction to Gibbs Free Energy 0.123827 Eh
Sum of electronic and zero-point Energies -531.845392 Eh
Sum of electronic and thermal Energies -531.833468 Eh
Sum of electronic and thermal Enthalpies -531.832523 Eh
Sum of electronic and thermal Free Energies -531.886683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0243 0.9608 -0.0194 0.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1209 -62.5313 -65.0921 -0.2374 -13.4326 -0.0214

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