GENERAL INFO

Title: 000094477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61728
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: -532.013410460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7140 -1.4274 -0.0022 7.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0144 -62.6410 -66.7309 -3.0870 5.6695 2.0227

JOB |

Energies

Energy Value Units
SCF Done: -532.013407224 Eh
Zero-point correction 0.167525 Eh
Thermal correction to Energy 0.178379 Eh
Thermal correction to Enthalpy 0.179323 Eh
Thermal correction to Gibbs Free Energy 0.130473 Eh
Sum of electronic and zero-point Energies -531.845882 Eh
Sum of electronic and thermal Energies -531.835029 Eh
Sum of electronic and thermal Enthalpies -531.834084 Eh
Sum of electronic and thermal Free Energies -531.882934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7489 1.2227 -0.0598 7.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5054 -62.4387 -67.0906 2.8249 -5.6606 1.8829

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