GENERAL INFO

Title: 000278338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N8
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: -593.228212835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 10.8624 0.0015 10.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0401 -58.9181 -72.5656 0.0020 0.0143 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -593.228212836 Eh
Zero-point correction 0.125895 Eh
Thermal correction to Energy 0.135474 Eh
Thermal correction to Enthalpy 0.136418 Eh
Thermal correction to Gibbs Free Energy 0.091306 Eh
Sum of electronic and zero-point Energies -593.102318 Eh
Sum of electronic and thermal Energies -593.092739 Eh
Sum of electronic and thermal Enthalpies -593.091795 Eh
Sum of electronic and thermal Free Energies -593.136906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8624 0.0000 0.0015 10.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2297 -65.0401 -72.5656 0.0000 0.0007 0.0143

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