GENERAL INFO

Title: 000138128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -336.438361838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 -2.5398 0.3551 2.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6447 -49.2040 -40.8438 -0.4213 -0.0817 1.3442

JOB |

Energies

Energy Value Units
SCF Done: -336.438360296 Eh
Zero-point correction 0.099300 Eh
Thermal correction to Energy 0.105494 Eh
Thermal correction to Enthalpy 0.106438 Eh
Thermal correction to Gibbs Free Energy 0.069011 Eh
Sum of electronic and zero-point Energies -336.339060 Eh
Sum of electronic and thermal Energies -336.332866 Eh
Sum of electronic and thermal Enthalpies -336.331922 Eh
Sum of electronic and thermal Free Energies -336.369350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2592 -2.5620 -0.0001 2.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6792 -49.6485 -40.6360 0.2724 -0.0022 -0.0006

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