GENERAL INFO

Title: 000123024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -567.933079099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4288 0.2968 1.2032 4.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4987 -52.3667 -64.6790 0.1843 1.1672 -2.1397

JOB |

Energies

Energy Value Units
SCF Done: -567.933083319 Eh
Zero-point correction 0.139145 Eh
Thermal correction to Energy 0.148715 Eh
Thermal correction to Enthalpy 0.149659 Eh
Thermal correction to Gibbs Free Energy 0.103791 Eh
Sum of electronic and zero-point Energies -567.793939 Eh
Sum of electronic and thermal Energies -567.784368 Eh
Sum of electronic and thermal Enthalpies -567.783424 Eh
Sum of electronic and thermal Free Energies -567.829292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7536 -0.2628 1.0186 4.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8832 -52.1037 -65.0257 0.0141 -1.3094 1.1582

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