GENERAL INFO

Title: 000270870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N5O
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: -733.196030672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2040 7.4796 -1.2220 12.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8016 -83.1799 -93.9288 7.5299 -2.2057 0.8263

JOB |

Energies

Energy Value Units
SCF Done: -733.196026829 Eh
Zero-point correction 0.160387 Eh
Thermal correction to Energy 0.172607 Eh
Thermal correction to Enthalpy 0.173551 Eh
Thermal correction to Gibbs Free Energy 0.120819 Eh
Sum of electronic and zero-point Energies -733.035640 Eh
Sum of electronic and thermal Energies -733.023420 Eh
Sum of electronic and thermal Enthalpies -733.022476 Eh
Sum of electronic and thermal Free Energies -733.075208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1861 -7.5614 -0.7917 12.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9384 -83.6682 -93.7689 8.0431 1.4152 -0.9467

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