GENERAL INFO

Title: 000230073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N7
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: -616.517479290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0333 -2.4994 -0.3497 3.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3245 -69.4805 -77.8697 8.3464 -1.2993 -1.4920

JOB |

Energies

Energy Value Units
SCF Done: -616.517453321 Eh
Zero-point correction 0.168868 Eh
Thermal correction to Energy 0.180544 Eh
Thermal correction to Enthalpy 0.181488 Eh
Thermal correction to Gibbs Free Energy 0.130621 Eh
Sum of electronic and zero-point Energies -616.348585 Eh
Sum of electronic and thermal Energies -616.336909 Eh
Sum of electronic and thermal Enthalpies -616.335965 Eh
Sum of electronic and thermal Free Energies -616.386833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8554 2.6490 0.2087 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0067 -70.9192 -77.7607 -7.5810 1.5756 -1.6966

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