GENERAL INFO

Title: 000004518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 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: -583.546814298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4867 -5.8785 -0.7484 6.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9493 -76.1306 -69.7647 9.7150 -1.5007 0.6255

JOB |

Energies

Energy Value Units
SCF Done: -583.546823343 Eh
Zero-point correction 0.196212 Eh
Thermal correction to Energy 0.208661 Eh
Thermal correction to Enthalpy 0.209605 Eh
Thermal correction to Gibbs Free Energy 0.157745 Eh
Sum of electronic and zero-point Energies -583.350611 Eh
Sum of electronic and thermal Energies -583.338163 Eh
Sum of electronic and thermal Enthalpies -583.337218 Eh
Sum of electronic and thermal Free Energies -583.389079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6359 -6.1522 -1.5736 6.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8592 -74.9696 -69.8181 12.7314 -0.0631 -0.5300

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