GENERAL INFO

Title: 000093778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 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: -741.824594744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8723 4.4974 -0.0844 4.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2708 -101.0887 -94.2909 -10.6921 7.4986 1.1430

JOB |

Energies

Energy Value Units
SCF Done: -741.824616744 Eh
Zero-point correction 0.252834 Eh
Thermal correction to Energy 0.267190 Eh
Thermal correction to Enthalpy 0.268135 Eh
Thermal correction to Gibbs Free Energy 0.211471 Eh
Sum of electronic and zero-point Energies -741.571783 Eh
Sum of electronic and thermal Energies -741.557426 Eh
Sum of electronic and thermal Enthalpies -741.556482 Eh
Sum of electronic and thermal Free Energies -741.613145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0034 -4.2355 1.4311 4.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3957 -99.6655 -94.5195 -13.3570 -3.2304 1.7228

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