GENERAL INFO

Title: 000225172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6O2
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: -866.180551136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6458 2.3580 -1.5757 5.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9951 -108.8528 -105.9066 -6.3404 4.0371 3.0724

JOB |

Energies

Energy Value Units
SCF Done: -866.180560922 Eh
Zero-point correction 0.229392 Eh
Thermal correction to Energy 0.245807 Eh
Thermal correction to Enthalpy 0.246751 Eh
Thermal correction to Gibbs Free Energy 0.184545 Eh
Sum of electronic and zero-point Energies -865.951169 Eh
Sum of electronic and thermal Energies -865.934754 Eh
Sum of electronic and thermal Enthalpies -865.933810 Eh
Sum of electronic and thermal Free Energies -865.996016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5907 2.9254 -0.0063 5.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2620 -109.8525 -103.9713 -8.3459 -0.0069 -0.0488

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