GENERAL INFO

Title: 000078736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3
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: -398.932804725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0484 -2.3096 1.7875 5.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4944 -51.5847 -56.4743 1.9474 1.9424 4.5926

JOB |

Energies

Energy Value Units
SCF Done: -398.932821542 Eh
Zero-point correction 0.169613 Eh
Thermal correction to Energy 0.179122 Eh
Thermal correction to Enthalpy 0.180066 Eh
Thermal correction to Gibbs Free Energy 0.133433 Eh
Sum of electronic and zero-point Energies -398.763208 Eh
Sum of electronic and thermal Energies -398.753700 Eh
Sum of electronic and thermal Enthalpies -398.752756 Eh
Sum of electronic and thermal Free Energies -398.799388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0828 1.2569 2.5691 5.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5724 -48.9026 -59.2407 2.7047 -0.3024 -1.2463

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