GENERAL INFO

Title: 000162542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 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: -453.220236882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0486 -0.0003 0.0010 7.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6984 -57.0122 -57.2987 0.0002 -0.0012 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -453.220236881 Eh
Zero-point correction 0.094106 Eh
Thermal correction to Energy 0.101268 Eh
Thermal correction to Enthalpy 0.102213 Eh
Thermal correction to Gibbs Free Energy 0.062323 Eh
Sum of electronic and zero-point Energies -453.126130 Eh
Sum of electronic and thermal Energies -453.118968 Eh
Sum of electronic and thermal Enthalpies -453.118024 Eh
Sum of electronic and thermal Free Energies -453.157914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0486 0.0000 0.0010 7.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7063 -57.0122 -57.2987 0.0000 -0.0016 -0.0001

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