GENERAL INFO

Title: 000150290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100052
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: -530.791889548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2316 -1.2630 -0.1073 4.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9840 -68.9210 -66.2113 -0.3797 -0.4639 -0.4044

JOB |

Energies

Energy Value Units
SCF Done: -530.791915580 Eh
Zero-point correction 0.143018 Eh
Thermal correction to Energy 0.152812 Eh
Thermal correction to Enthalpy 0.153756 Eh
Thermal correction to Gibbs Free Energy 0.107575 Eh
Sum of electronic and zero-point Energies -530.648898 Eh
Sum of electronic and thermal Energies -530.639104 Eh
Sum of electronic and thermal Enthalpies -530.638160 Eh
Sum of electronic and thermal Free Energies -530.684341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2416 -1.2334 -0.0011 4.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4927 -69.0878 -66.1621 -0.5764 -0.0102 0.0028

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