GENERAL INFO

Title: 000000912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1247
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: -398.935501864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4794 1.3475 1.3665 3.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2453 -55.8172 -49.5719 9.3710 5.8223 4.7822

JOB |

Energies

Energy Value Units
SCF Done: -398.935487706 Eh
Zero-point correction 0.169623 Eh
Thermal correction to Energy 0.179064 Eh
Thermal correction to Enthalpy 0.180008 Eh
Thermal correction to Gibbs Free Energy 0.133763 Eh
Sum of electronic and zero-point Energies -398.765864 Eh
Sum of electronic and thermal Energies -398.756424 Eh
Sum of electronic and thermal Enthalpies -398.755480 Eh
Sum of electronic and thermal Free Energies -398.801725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5215 1.6925 0.7235 3.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7191 -46.3865 -58.5745 -8.7817 -6.4257 0.8656

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