GENERAL INFO

Title: 000021213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 5 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: -660.788761419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7690 1.1028 0.5926 1.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3538 -64.3870 -83.3670 4.4883 0.4801 6.3530

JOB |

Energies

Energy Value Units
SCF Done: -660.788724202 Eh
Zero-point correction 0.215325 Eh
Thermal correction to Energy 0.230350 Eh
Thermal correction to Enthalpy 0.231294 Eh
Thermal correction to Gibbs Free Energy 0.171472 Eh
Sum of electronic and zero-point Energies -660.573399 Eh
Sum of electronic and thermal Energies -660.558375 Eh
Sum of electronic and thermal Enthalpies -660.557431 Eh
Sum of electronic and thermal Free Energies -660.617252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7047 -1.2232 0.4081 1.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9858 -62.5262 -84.7642 4.1070 0.3009 -3.1606

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