GENERAL INFO

Title: 000260579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O
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: -681.548058545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9199 4.2956 -0.4199 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9655 -79.0260 -92.6469 -12.2727 0.4948 0.4049

JOB |

Energies

Energy Value Units
SCF Done: -681.548071263 Eh
Zero-point correction 0.210970 Eh
Thermal correction to Energy 0.225865 Eh
Thermal correction to Enthalpy 0.226809 Eh
Thermal correction to Gibbs Free Energy 0.166997 Eh
Sum of electronic and zero-point Energies -681.337101 Eh
Sum of electronic and thermal Energies -681.322207 Eh
Sum of electronic and thermal Enthalpies -681.321263 Eh
Sum of electronic and thermal Free Energies -681.381075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8038 -4.3364 -0.1570 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8898 -80.5141 -92.5397 -11.1781 0.0849 -0.7750

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