GENERAL INFO

Title: 000133210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 4 O 2
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: -754.662966564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7409 -2.0703 -0.4466 6.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8203 -56.9890 -88.3267 7.7643 -4.1364 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -754.662964274 Eh
Zero-point correction 0.182862 Eh
Thermal correction to Energy 0.197011 Eh
Thermal correction to Enthalpy 0.197956 Eh
Thermal correction to Gibbs Free Energy 0.140196 Eh
Sum of electronic and zero-point Energies -754.480102 Eh
Sum of electronic and thermal Energies -754.465953 Eh
Sum of electronic and thermal Enthalpies -754.465009 Eh
Sum of electronic and thermal Free Energies -754.522769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8701 2.3930 0.1471 6.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8010 -56.5458 -88.2146 7.5011 -2.8897 -3.3256

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