GENERAL INFO

Title: 000297182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O
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: -550.154938392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3530 5.7500 0.4793 5.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6712 -68.0510 -69.5529 -17.3070 -3.6052 0.6611

JOB |

Energies

Energy Value Units
SCF Done: -550.154995688 Eh
Zero-point correction 0.183594 Eh
Thermal correction to Energy 0.194990 Eh
Thermal correction to Enthalpy 0.195935 Eh
Thermal correction to Gibbs Free Energy 0.145028 Eh
Sum of electronic and zero-point Energies -549.971401 Eh
Sum of electronic and thermal Energies -549.960005 Eh
Sum of electronic and thermal Enthalpies -549.959061 Eh
Sum of electronic and thermal Free Energies -550.009968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3027 -5.6644 1.1576 5.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0551 -68.6627 -69.8680 -16.4786 5.2936 0.0718

Report data Creative Commons License
This HTML file Creative Commons License