GENERAL INFO

Title: 000149137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84288
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: -530.879876903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5198 1.2852 0.0884 1.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3804 -48.9532 -69.3211 5.6674 1.2378 2.2844

JOB |

Energies

Energy Value Units
SCF Done: -530.879898665 Eh
Zero-point correction 0.146585 Eh
Thermal correction to Energy 0.156073 Eh
Thermal correction to Enthalpy 0.157017 Eh
Thermal correction to Gibbs Free Energy 0.112404 Eh
Sum of electronic and zero-point Energies -530.733314 Eh
Sum of electronic and thermal Energies -530.723826 Eh
Sum of electronic and thermal Enthalpies -530.722882 Eh
Sum of electronic and thermal Free Energies -530.767494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4767 -1.3048 -0.0095 1.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8459 -48.9951 -69.6093 -5.9041 -0.0081 0.0407

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