GENERAL INFO

Title: 000036887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 1
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: -627.495906382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1825 2.3823 1.7026 5.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2688 -78.6871 -83.2738 -2.8929 -1.7124 -1.9809

JOB |

Energies

Energy Value Units
SCF Done: -627.495889340 Eh
Zero-point correction 0.219313 Eh
Thermal correction to Energy 0.232665 Eh
Thermal correction to Enthalpy 0.233609 Eh
Thermal correction to Gibbs Free Energy 0.176971 Eh
Sum of electronic and zero-point Energies -627.276576 Eh
Sum of electronic and thermal Energies -627.263225 Eh
Sum of electronic and thermal Enthalpies -627.262280 Eh
Sum of electronic and thermal Free Energies -627.318918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2617 -2.1454 1.8171 5.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4612 -78.4250 -83.5118 -3.6043 2.4209 1.7451

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