GENERAL INFO

Title: 000054311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34851
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: -741.854566309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6691 -2.8119 -1.5995 4.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0762 -86.1741 -96.3955 -2.4745 -6.6182 -1.0327

JOB |

Energies

Energy Value Units
SCF Done: -741.854556692 Eh
Zero-point correction 0.250941 Eh
Thermal correction to Energy 0.266992 Eh
Thermal correction to Enthalpy 0.267936 Eh
Thermal correction to Gibbs Free Energy 0.207839 Eh
Sum of electronic and zero-point Energies -741.603615 Eh
Sum of electronic and thermal Energies -741.587565 Eh
Sum of electronic and thermal Enthalpies -741.586620 Eh
Sum of electronic and thermal Free Energies -741.646717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7238 2.8266 1.4386 4.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6401 -85.6792 -96.8877 2.9358 6.2269 -1.2994

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