GENERAL INFO

Title: 000007444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4407
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: -530.764994485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4297 -0.8706 -0.0016 7.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7935 -55.4060 -66.7318 4.4744 -0.0025 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -530.764991882 Eh
Zero-point correction 0.143916 Eh
Thermal correction to Energy 0.154044 Eh
Thermal correction to Enthalpy 0.154989 Eh
Thermal correction to Gibbs Free Energy 0.108516 Eh
Sum of electronic and zero-point Energies -530.621076 Eh
Sum of electronic and thermal Energies -530.610947 Eh
Sum of electronic and thermal Enthalpies -530.610003 Eh
Sum of electronic and thermal Free Energies -530.656476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4360 0.8158 -0.0016 7.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3143 -55.5196 -66.7318 4.3258 0.0028 -0.0026

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