GENERAL INFO

Title: 000094567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 5 O 2
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: -814.307172177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6794 -2.2072 0.5648 6.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1417 -98.6004 -105.8285 -1.4580 -10.8779 -5.9442

JOB |

Energies

Energy Value Units
SCF Done: -814.307153871 Eh
Zero-point correction 0.277886 Eh
Thermal correction to Energy 0.294384 Eh
Thermal correction to Enthalpy 0.295328 Eh
Thermal correction to Gibbs Free Energy 0.232474 Eh
Sum of electronic and zero-point Energies -814.029268 Eh
Sum of electronic and thermal Energies -814.012770 Eh
Sum of electronic and thermal Enthalpies -814.011826 Eh
Sum of electronic and thermal Free Energies -814.074680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7416 0.0495 2.1160 6.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8023 -109.0015 -96.0069 -10.8894 -1.4604 3.3456

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