GENERAL INFO

Title: 000143568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77851
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: -414.963360258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2736 2.0940 1.4056 7.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9521 -45.3219 -56.0304 -4.0374 -1.5483 -1.4371

JOB |

Energies

Energy Value Units
SCF Done: -414.963352862 Eh
Zero-point correction 0.156266 Eh
Thermal correction to Energy 0.165340 Eh
Thermal correction to Enthalpy 0.166285 Eh
Thermal correction to Gibbs Free Energy 0.121745 Eh
Sum of electronic and zero-point Energies -414.807087 Eh
Sum of electronic and thermal Energies -414.798013 Eh
Sum of electronic and thermal Enthalpies -414.797068 Eh
Sum of electronic and thermal Free Energies -414.841608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2533 2.0536 1.5613 7.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3185 -45.4337 -56.2284 -4.8020 -2.2049 -0.7745

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