GENERAL INFO

Title: 000034083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -622.767425786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2382 -2.0639 -0.1831 2.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7916 -66.1575 -79.8095 3.3623 -0.8086 0.9875

JOB |

Energies

Energy Value Units
SCF Done: -622.767423397 Eh
Zero-point correction 0.211967 Eh
Thermal correction to Energy 0.225563 Eh
Thermal correction to Enthalpy 0.226507 Eh
Thermal correction to Gibbs Free Energy 0.171396 Eh
Sum of electronic and zero-point Energies -622.555457 Eh
Sum of electronic and thermal Energies -622.541861 Eh
Sum of electronic and thermal Enthalpies -622.540917 Eh
Sum of electronic and thermal Free Energies -622.596027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2420 2.0599 0.2012 2.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5114 -66.2757 -79.7960 -3.1678 0.8327 1.0450

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