GENERAL INFO

Title: 000083703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -374.540220531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8842 1.1730 -0.0050 4.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1636 -40.1840 -47.3826 -2.2068 0.0204 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -374.540218280 Eh
Zero-point correction 0.107407 Eh
Thermal correction to Energy 0.113876 Eh
Thermal correction to Enthalpy 0.114820 Eh
Thermal correction to Gibbs Free Energy 0.077038 Eh
Sum of electronic and zero-point Energies -374.432812 Eh
Sum of electronic and thermal Energies -374.426343 Eh
Sum of electronic and thermal Enthalpies -374.425398 Eh
Sum of electronic and thermal Free Energies -374.463180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9148 1.0664 0.0039 4.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3257 -40.5001 -47.3827 1.8410 0.0184 -0.0102

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