GENERAL INFO

Title: 000155610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95946
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: -508.491087271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2340 -2.4014 0.0001 6.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4463 -59.0806 -64.2890 3.3815 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -508.491089590 Eh
Zero-point correction 0.112086 Eh
Thermal correction to Energy 0.119747 Eh
Thermal correction to Enthalpy 0.120692 Eh
Thermal correction to Gibbs Free Energy 0.079450 Eh
Sum of electronic and zero-point Energies -508.379004 Eh
Sum of electronic and thermal Energies -508.371342 Eh
Sum of electronic and thermal Enthalpies -508.370398 Eh
Sum of electronic and thermal Free Energies -508.411639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2899 2.2509 -0.0001 6.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8049 -59.2430 -64.2893 -3.7686 -0.0007 0.0001

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