GENERAL INFO

Title: 000149033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84362
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: -741.873536866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4413 -1.5850 -0.0694 1.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5306 -99.0914 -93.8127 4.6364 -5.1352 11.5671

JOB |

Energies

Energy Value Units
SCF Done: -741.873544032 Eh
Zero-point correction 0.250077 Eh
Thermal correction to Energy 0.266090 Eh
Thermal correction to Enthalpy 0.267034 Eh
Thermal correction to Gibbs Free Energy 0.203690 Eh
Sum of electronic and zero-point Energies -741.623467 Eh
Sum of electronic and thermal Energies -741.607454 Eh
Sum of electronic and thermal Enthalpies -741.606510 Eh
Sum of electronic and thermal Free Energies -741.669854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4850 1.5723 0.0086 1.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1934 -99.0706 -95.5431 -3.2228 -3.0721 -12.7774

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