GENERAL INFO

Title: 000147598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80750
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: -644.884872155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5535 3.4600 -0.4171 4.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5269 -74.6214 -79.7744 -10.7559 -1.2397 -3.5761

JOB |

Energies

Energy Value Units
SCF Done: -644.884886552 Eh
Zero-point correction 0.241931 Eh
Thermal correction to Energy 0.257306 Eh
Thermal correction to Enthalpy 0.258250 Eh
Thermal correction to Gibbs Free Energy 0.196915 Eh
Sum of electronic and zero-point Energies -644.642956 Eh
Sum of electronic and thermal Energies -644.627581 Eh
Sum of electronic and thermal Enthalpies -644.626637 Eh
Sum of electronic and thermal Free Energies -644.687972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5245 -3.4640 0.5425 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7578 -75.4804 -79.8404 10.6993 -0.1058 -2.5240

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