GENERAL INFO

Title: 000142352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -376.708706199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.8628 -0.0043 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3322 -41.0946 -55.1085 0.0000 0.0036 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -376.708706196 Eh
Zero-point correction 0.146148 Eh
Thermal correction to Energy 0.151367 Eh
Thermal correction to Enthalpy 0.152311 Eh
Thermal correction to Gibbs Free Energy 0.116516 Eh
Sum of electronic and zero-point Energies -376.562558 Eh
Sum of electronic and thermal Energies -376.557339 Eh
Sum of electronic and thermal Enthalpies -376.556395 Eh
Sum of electronic and thermal Free Energies -376.592190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.8628 -0.0043 2.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3322 -41.0846 -55.1085 0.0000 0.0036 0.0099

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