GENERAL INFO

Title: 000064115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -718.758386431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8606 0.0067 0.0005 4.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7126 -92.7555 -87.1333 1.3533 0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -718.758383631 Eh
Zero-point correction 0.210840 Eh
Thermal correction to Energy 0.225043 Eh
Thermal correction to Enthalpy 0.225987 Eh
Thermal correction to Gibbs Free Energy 0.170122 Eh
Sum of electronic and zero-point Energies -718.547544 Eh
Sum of electronic and thermal Energies -718.533340 Eh
Sum of electronic and thermal Enthalpies -718.532396 Eh
Sum of electronic and thermal Free Energies -718.588262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8605 0.0340 0.0005 4.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7504 -92.7760 -87.1334 1.1515 0.0009 0.0000

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