GENERAL INFO

Title: 000008795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -401.307346931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9557 0.8427 0.5212 1.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8864 -53.0036 -58.9503 5.5208 7.4902 -1.1463

JOB |

Energies

Energy Value Units
SCF Done: -401.307288578 Eh
Zero-point correction 0.215889 Eh
Thermal correction to Energy 0.225823 Eh
Thermal correction to Enthalpy 0.226767 Eh
Thermal correction to Gibbs Free Energy 0.180725 Eh
Sum of electronic and zero-point Energies -401.091400 Eh
Sum of electronic and thermal Energies -401.081466 Eh
Sum of electronic and thermal Enthalpies -401.080522 Eh
Sum of electronic and thermal Free Energies -401.126563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9274 -0.8486 0.5609 1.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3959 -53.2310 -59.1683 5.3294 -7.6385 1.1869

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