GENERAL INFO

Title: 000003615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1829
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: -398.947250158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6036 -2.8724 -2.1024 4.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6159 -55.8087 -48.1773 1.6174 -8.8310 1.7935

JOB |

Energies

Energy Value Units
SCF Done: -398.947247876 Eh
Zero-point correction 0.169529 Eh
Thermal correction to Energy 0.178900 Eh
Thermal correction to Enthalpy 0.179844 Eh
Thermal correction to Gibbs Free Energy 0.134588 Eh
Sum of electronic and zero-point Energies -398.777719 Eh
Sum of electronic and thermal Energies -398.768348 Eh
Sum of electronic and thermal Enthalpies -398.767404 Eh
Sum of electronic and thermal Free Energies -398.812660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7154 1.7659 2.9926 4.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8011 -48.0638 -55.6281 -8.5981 0.6710 2.5116

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