GENERAL INFO

Title: 000101446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -756.774493594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3584 1.6784 -0.1036 3.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8407 -94.2100 -92.1101 2.6824 1.7626 -1.8900

JOB |

Energies

Energy Value Units
SCF Done: -756.774490850 Eh
Zero-point correction 0.216589 Eh
Thermal correction to Energy 0.231853 Eh
Thermal correction to Enthalpy 0.232797 Eh
Thermal correction to Gibbs Free Energy 0.173625 Eh
Sum of electronic and zero-point Energies -756.557902 Eh
Sum of electronic and thermal Energies -756.542638 Eh
Sum of electronic and thermal Enthalpies -756.541694 Eh
Sum of electronic and thermal Free Energies -756.600866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3642 -1.6684 -0.0729 3.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8168 -94.1136 -92.0452 2.8606 -1.7421 1.8463

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