GENERAL INFO

Title: 000069520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41635
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: -398.937977264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6998 -3.5657 1.6960 4.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9866 -48.2790 -57.4244 -9.0266 -6.4829 1.5604

JOB |

Energies

Energy Value Units
SCF Done: -398.937968587 Eh
Zero-point correction 0.169033 Eh
Thermal correction to Energy 0.178873 Eh
Thermal correction to Enthalpy 0.179818 Eh
Thermal correction to Gibbs Free Energy 0.133410 Eh
Sum of electronic and zero-point Energies -398.768935 Eh
Sum of electronic and thermal Energies -398.759095 Eh
Sum of electronic and thermal Enthalpies -398.758151 Eh
Sum of electronic and thermal Free Energies -398.804558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6333 3.5735 1.7822 4.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8541 -49.1996 -57.8367 -10.3211 5.9817 -1.0213

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