GENERAL INFO

Title: 000061133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -508.826976589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3342 -4.0099 1.0818 4.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7601 -48.7216 -62.1440 -8.3766 1.1290 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -508.826978220 Eh
Zero-point correction 0.121134 Eh
Thermal correction to Energy 0.130933 Eh
Thermal correction to Enthalpy 0.131877 Eh
Thermal correction to Gibbs Free Energy 0.085149 Eh
Sum of electronic and zero-point Energies -508.705845 Eh
Sum of electronic and thermal Energies -508.696045 Eh
Sum of electronic and thermal Enthalpies -508.695101 Eh
Sum of electronic and thermal Free Energies -508.741829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2244 -3.9489 1.2017 4.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8807 -48.6717 -62.1757 -8.3132 1.8517 0.1703

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