GENERAL INFO

Title: 000159158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96587
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: -398.939868347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2256 -4.0108 0.8396 4.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7662 -52.5239 -57.8781 -4.1991 -8.0030 -1.4628

JOB |

Energies

Energy Value Units
SCF Done: -398.939857664 Eh
Zero-point correction 0.169112 Eh
Thermal correction to Energy 0.178900 Eh
Thermal correction to Enthalpy 0.179845 Eh
Thermal correction to Gibbs Free Energy 0.133533 Eh
Sum of electronic and zero-point Energies -398.770745 Eh
Sum of electronic and thermal Energies -398.760957 Eh
Sum of electronic and thermal Enthalpies -398.760013 Eh
Sum of electronic and thermal Free Energies -398.806325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1705 3.9712 1.0211 4.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9891 -53.3292 -57.5457 -5.0149 7.7743 1.4597

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