GENERAL INFO

Title: 000077116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -530.829798027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4889 -0.6297 -0.1519 1.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1708 -62.5510 -66.5410 -11.2397 -8.5196 3.2001

JOB |

Energies

Energy Value Units
SCF Done: -530.829794209 Eh
Zero-point correction 0.145637 Eh
Thermal correction to Energy 0.155466 Eh
Thermal correction to Enthalpy 0.156410 Eh
Thermal correction to Gibbs Free Energy 0.109488 Eh
Sum of electronic and zero-point Energies -530.684157 Eh
Sum of electronic and thermal Energies -530.674328 Eh
Sum of electronic and thermal Enthalpies -530.673384 Eh
Sum of electronic and thermal Free Energies -530.720306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4810 -0.6652 -0.0132 1.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0966 -61.6619 -67.8689 -12.9045 -5.6232 1.7975

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