GENERAL INFO

Title: 000084958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54541
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: -530.747610707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5355 0.8973 -0.0006 4.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8247 -62.1668 -63.6952 7.4510 0.0014 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -530.747610160 Eh
Zero-point correction 0.141955 Eh
Thermal correction to Energy 0.151517 Eh
Thermal correction to Enthalpy 0.152461 Eh
Thermal correction to Gibbs Free Energy 0.105965 Eh
Sum of electronic and zero-point Energies -530.605655 Eh
Sum of electronic and thermal Energies -530.596094 Eh
Sum of electronic and thermal Enthalpies -530.595149 Eh
Sum of electronic and thermal Free Energies -530.641645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5304 -0.9227 0.0006 4.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7478 -62.0673 -63.6952 -7.4580 -0.0016 0.0000

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