GENERAL INFO

Title: 000297766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2
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: -702.636722629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6050 0.1743 7.0525 7.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7423 -92.8811 -83.5837 -3.5438 -3.0735 -1.5786

JOB |

Energies

Energy Value Units
SCF Done: -702.636738817 Eh
Zero-point correction 0.220264 Eh
Thermal correction to Energy 0.235680 Eh
Thermal correction to Enthalpy 0.236624 Eh
Thermal correction to Gibbs Free Energy 0.176345 Eh
Sum of electronic and zero-point Energies -702.416475 Eh
Sum of electronic and thermal Energies -702.401059 Eh
Sum of electronic and thermal Enthalpies -702.400115 Eh
Sum of electronic and thermal Free Energies -702.460394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0993 6.9946 0.0663 7.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6477 -82.4102 -93.1186 -0.4989 0.9522 0.1748

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