GENERAL INFO

Title: /initial_complexes Complex_10_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198079
Program: Gaussian 09 AM64L-G09RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H17N5Os
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -374.064369014 Eh
Zero-point correction 0.215496 Eh
Thermal correction to Energy 0.230006 Eh
Thermal correction to Enthalpy 0.230950 Eh
Thermal correction to Gibbs Free Energy 0.172538 Eh
Sum of electronic and zero-point Energies -373.848873 Eh
Sum of electronic and thermal Energies -373.834363 Eh
Sum of electronic and thermal Enthalpies -373.833419 Eh
Sum of electronic and thermal Free Energies -373.891831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0345 3.0715 3.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3950 -20.9448 -34.4053 0.2890 0.0257 -0.0754

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