GENERAL INFO

Title: 000140272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 4
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: -414.926293870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0716 -2.6501 -0.5258 7.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0512 -47.8336 -53.7255 2.3814 0.9601 1.7672

JOB |

Energies

Energy Value Units
SCF Done: -414.926303009 Eh
Zero-point correction 0.153866 Eh
Thermal correction to Energy 0.164796 Eh
Thermal correction to Enthalpy 0.165740 Eh
Thermal correction to Gibbs Free Energy 0.117666 Eh
Sum of electronic and zero-point Energies -414.772437 Eh
Sum of electronic and thermal Energies -414.761507 Eh
Sum of electronic and thermal Enthalpies -414.760563 Eh
Sum of electronic and thermal Free Energies -414.808637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9727 -2.9235 -0.3754 7.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6203 -48.2956 -53.5907 3.8252 0.8361 1.9174

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