GENERAL INFO

Title: 000191604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115084
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: -644.979798775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7695 2.2002 0.5083 2.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7644 -70.5404 -72.8889 0.6903 7.9396 4.0860

JOB |

Energies

Energy Value Units
SCF Done: -644.979764677 Eh
Zero-point correction 0.243704 Eh
Thermal correction to Energy 0.259072 Eh
Thermal correction to Enthalpy 0.260017 Eh
Thermal correction to Gibbs Free Energy 0.200872 Eh
Sum of electronic and zero-point Energies -644.736061 Eh
Sum of electronic and thermal Energies -644.720692 Eh
Sum of electronic and thermal Enthalpies -644.719748 Eh
Sum of electronic and thermal Free Energies -644.778892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3107 -1.8505 -0.7406 2.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3993 -71.3786 -75.0742 2.1595 -7.2526 6.8897

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