GENERAL INFO

Title: 000009085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4 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: -644.985439581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1263 0.9264 0.7612 2.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7253 -75.5684 -72.6782 5.4709 -10.2139 7.7186

JOB |

Energies

Energy Value Units
SCF Done: -644.985443854 Eh
Zero-point correction 0.242645 Eh
Thermal correction to Energy 0.258771 Eh
Thermal correction to Enthalpy 0.259715 Eh
Thermal correction to Gibbs Free Energy 0.196562 Eh
Sum of electronic and zero-point Energies -644.742798 Eh
Sum of electronic and thermal Energies -644.726673 Eh
Sum of electronic and thermal Enthalpies -644.725729 Eh
Sum of electronic and thermal Free Energies -644.788881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1363 -1.0916 0.4500 2.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2876 -71.5792 -77.1747 2.5301 10.8560 -7.5050

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