GENERAL INFO

Title: 000069099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42708
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: -397.767964494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.2956 0.0022 3.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3839 -41.9000 -61.9689 0.0007 -0.0011 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -397.767964493 Eh
Zero-point correction 0.145325 Eh
Thermal correction to Energy 0.154471 Eh
Thermal correction to Enthalpy 0.155415 Eh
Thermal correction to Gibbs Free Energy 0.112081 Eh
Sum of electronic and zero-point Energies -397.622639 Eh
Sum of electronic and thermal Energies -397.613494 Eh
Sum of electronic and thermal Enthalpies -397.612550 Eh
Sum of electronic and thermal Free Energies -397.655883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.2956 0.0022 3.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3839 -42.5272 -61.9689 0.0000 0.0011 -0.0063

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