GENERAL INFO

Title: 000194555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 6 P 1
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: -1017.09912835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 0.0080 -0.1016 0.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3521 -122.4230 -86.4131 -0.0148 -0.0825 -0.1493

JOB |

Energies

Energy Value Units
SCF Done: -1017.09915947 Eh
Zero-point correction 0.178922 Eh
Thermal correction to Energy 0.192757 Eh
Thermal correction to Enthalpy 0.193701 Eh
Thermal correction to Gibbs Free Energy 0.135595 Eh
Sum of electronic and zero-point Energies -1016.920238 Eh
Sum of electronic and thermal Energies -1016.906402 Eh
Sum of electronic and thermal Enthalpies -1016.905458 Eh
Sum of electronic and thermal Free Energies -1016.963565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.0021 -0.1016 0.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4238 -122.3492 -86.4292 -0.0092 0.0087 0.0347

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