GENERAL INFO

Title: 000023221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16228
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: -741.964582840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9217 3.0952 -5.8247 6.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4219 -92.3993 -96.0142 1.4004 -21.7376 -3.0827

JOB |

Energies

Energy Value Units
SCF Done: -741.964566270 Eh
Zero-point correction 0.251979 Eh
Thermal correction to Energy 0.268092 Eh
Thermal correction to Enthalpy 0.269036 Eh
Thermal correction to Gibbs Free Energy 0.204922 Eh
Sum of electronic and zero-point Energies -741.712587 Eh
Sum of electronic and thermal Energies -741.696475 Eh
Sum of electronic and thermal Enthalpies -741.695530 Eh
Sum of electronic and thermal Free Energies -741.759645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1196 -3.8415 -5.2868 6.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5135 -91.0745 -100.1037 4.8637 18.9598 2.8217

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