GENERAL INFO

Title: 000205666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O
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: -627.461748142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9443 3.9650 1.6985 7.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4054 -71.6632 -87.6686 -21.4461 -2.7401 -2.0634

JOB |

Energies

Energy Value Units
SCF Done: -627.461733183 Eh
Zero-point correction 0.217731 Eh
Thermal correction to Energy 0.231519 Eh
Thermal correction to Enthalpy 0.232463 Eh
Thermal correction to Gibbs Free Energy 0.173946 Eh
Sum of electronic and zero-point Energies -627.244002 Eh
Sum of electronic and thermal Energies -627.230214 Eh
Sum of electronic and thermal Enthalpies -627.229270 Eh
Sum of electronic and thermal Free Energies -627.287787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7996 4.1428 -1.7724 7.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1912 -73.4859 -87.3791 21.7285 -2.6202 0.6276

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