GENERAL INFO

Title: 000143565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77854
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: -375.726645471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6783 3.0849 -0.5478 4.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8504 -42.5433 -49.5945 3.1057 -0.9219 -1.3167

JOB |

Energies

Energy Value Units
SCF Done: -375.726646949 Eh
Zero-point correction 0.129216 Eh
Thermal correction to Energy 0.137634 Eh
Thermal correction to Enthalpy 0.138578 Eh
Thermal correction to Gibbs Free Energy 0.095540 Eh
Sum of electronic and zero-point Energies -375.597431 Eh
Sum of electronic and thermal Energies -375.589013 Eh
Sum of electronic and thermal Enthalpies -375.588069 Eh
Sum of electronic and thermal Free Energies -375.631107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5783 3.2005 -0.5462 4.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9458 -42.7308 -49.6036 2.3437 -0.8108 -1.2711

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