GENERAL INFO

Title: 000096629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 1
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: -550.171259361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0826 -3.7953 -1.1777 5.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3026 -70.3854 -70.9377 10.8146 2.1459 -5.1418

JOB |

Energies

Energy Value Units
SCF Done: -550.171272152 Eh
Zero-point correction 0.183282 Eh
Thermal correction to Energy 0.195114 Eh
Thermal correction to Enthalpy 0.196058 Eh
Thermal correction to Gibbs Free Energy 0.144591 Eh
Sum of electronic and zero-point Energies -549.987990 Eh
Sum of electronic and thermal Energies -549.976158 Eh
Sum of electronic and thermal Enthalpies -549.975214 Eh
Sum of electronic and thermal Free Energies -550.026681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1592 3.1250 2.3554 5.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1091 -67.6898 -74.4688 -8.8025 -4.9579 -4.2085

Report data Creative Commons License
This HTML file Creative Commons License