GENERAL INFO

Title: 000144707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 5
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: -429.750593223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8588 -2.6986 0.1947 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5976 -56.2429 -51.5203 8.4423 1.8012 1.0254

JOB |

Energies

Energy Value Units
SCF Done: -429.750588165 Eh
Zero-point correction 0.121336 Eh
Thermal correction to Energy 0.130181 Eh
Thermal correction to Enthalpy 0.131125 Eh
Thermal correction to Gibbs Free Energy 0.086572 Eh
Sum of electronic and zero-point Energies -429.629253 Eh
Sum of electronic and thermal Energies -429.620407 Eh
Sum of electronic and thermal Enthalpies -429.619463 Eh
Sum of electronic and thermal Free Energies -429.664017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8727 -2.6279 0.6247 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6537 -55.8301 -52.0142 8.6869 0.3495 1.8002

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