GENERAL INFO

Title: 000033971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21510
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: -374.557973180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7128 1.9220 -0.0139 2.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4003 -45.7716 -47.8885 2.2471 0.0262 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -374.557977119 Eh
Zero-point correction 0.107247 Eh
Thermal correction to Energy 0.114466 Eh
Thermal correction to Enthalpy 0.115410 Eh
Thermal correction to Gibbs Free Energy 0.075384 Eh
Sum of electronic and zero-point Energies -374.450731 Eh
Sum of electronic and thermal Energies -374.443511 Eh
Sum of electronic and thermal Enthalpies -374.442567 Eh
Sum of electronic and thermal Free Energies -374.482593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6647 -1.9637 0.0136 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5135 -45.8803 -47.8884 -2.3081 -0.0275 -0.0105

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