GENERAL INFO

Title: 000015833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3
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: -552.355970131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3475 -1.7743 -0.0617 3.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8671 -66.7571 -82.9059 -5.8084 -0.8830 1.5395

JOB |

Energies

Energy Value Units
SCF Done: -552.355980041 Eh
Zero-point correction 0.213515 Eh
Thermal correction to Energy 0.226642 Eh
Thermal correction to Enthalpy 0.227586 Eh
Thermal correction to Gibbs Free Energy 0.171970 Eh
Sum of electronic and zero-point Energies -552.142465 Eh
Sum of electronic and thermal Energies -552.129338 Eh
Sum of electronic and thermal Enthalpies -552.128394 Eh
Sum of electronic and thermal Free Energies -552.184010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3804 -1.7098 0.0755 3.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1752 -66.8505 -83.0440 -5.0987 -0.3416 0.5169

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