GENERAL INFO

Title: 000124684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90645
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: -644.987548577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9202 0.1402 -1.7262 4.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7279 -68.9029 -81.8522 1.6901 4.8736 -1.4460

JOB |

Energies

Energy Value Units
SCF Done: -644.987533227 Eh
Zero-point correction 0.240982 Eh
Thermal correction to Energy 0.256873 Eh
Thermal correction to Enthalpy 0.257817 Eh
Thermal correction to Gibbs Free Energy 0.196329 Eh
Sum of electronic and zero-point Energies -644.746551 Eh
Sum of electronic and thermal Energies -644.730660 Eh
Sum of electronic and thermal Enthalpies -644.729716 Eh
Sum of electronic and thermal Free Energies -644.791205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9072 -0.0444 1.7608 4.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8037 -69.1606 -81.8143 -2.0675 -4.7803 -2.3303

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