GENERAL INFO

Title: 000061132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 1
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: -508.519039026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5367 1.6918 -0.0001 3.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6674 -60.9918 -64.4893 2.9778 -0.0013 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -508.519048321 Eh
Zero-point correction 0.110388 Eh
Thermal correction to Energy 0.119440 Eh
Thermal correction to Enthalpy 0.120384 Eh
Thermal correction to Gibbs Free Energy 0.075299 Eh
Sum of electronic and zero-point Energies -508.408660 Eh
Sum of electronic and thermal Energies -508.399609 Eh
Sum of electronic and thermal Enthalpies -508.398665 Eh
Sum of electronic and thermal Free Energies -508.443750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5139 -1.7388 -0.0001 3.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5597 -61.0311 -64.4894 2.9253 0.0012 0.0007

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