GENERAL INFO

Title: 000142162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -375.632728913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -2.8828 2.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6174 -59.1069 -46.0246 -0.0009 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -375.632728916 Eh
Zero-point correction 0.124568 Eh
Thermal correction to Energy 0.132568 Eh
Thermal correction to Enthalpy 0.133512 Eh
Thermal correction to Gibbs Free Energy 0.092616 Eh
Sum of electronic and zero-point Energies -375.508161 Eh
Sum of electronic and thermal Energies -375.500161 Eh
Sum of electronic and thermal Enthalpies -375.499217 Eh
Sum of electronic and thermal Free Energies -375.540113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 2.8828 2.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6174 -59.1069 -45.7725 0.0003 0.0001 0.0000

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