GENERAL INFO

Title: 000223441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4
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: -375.689027495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3840 -2.2148 -0.2082 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9458 -53.3212 -47.7787 -7.3005 0.5398 -2.2315

JOB |

Energies

Energy Value Units
SCF Done: -375.689023192 Eh
Zero-point correction 0.128635 Eh
Thermal correction to Energy 0.136541 Eh
Thermal correction to Enthalpy 0.137485 Eh
Thermal correction to Gibbs Free Energy 0.094456 Eh
Sum of electronic and zero-point Energies -375.560388 Eh
Sum of electronic and thermal Energies -375.552482 Eh
Sum of electronic and thermal Enthalpies -375.551538 Eh
Sum of electronic and thermal Free Energies -375.594567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3193 -2.2012 -0.3861 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5865 -54.4922 -47.1497 6.8242 2.3613 0.2491

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