GENERAL INFO

Title: 000023483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -397.737500653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1565 -0.2022 -0.0441 3.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9605 -55.1009 -55.7205 -7.1821 1.2560 -0.2612

JOB |

Energies

Energy Value Units
SCF Done: -397.737496632 Eh
Zero-point correction 0.146192 Eh
Thermal correction to Energy 0.154959 Eh
Thermal correction to Enthalpy 0.155903 Eh
Thermal correction to Gibbs Free Energy 0.112383 Eh
Sum of electronic and zero-point Energies -397.591305 Eh
Sum of electronic and thermal Energies -397.582537 Eh
Sum of electronic and thermal Enthalpies -397.581593 Eh
Sum of electronic and thermal Free Energies -397.625113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1536 -0.2480 0.0020 3.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5848 -55.2835 -55.7863 7.1416 0.0121 -0.0088

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