GENERAL INFO

Title: 000180547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: N 9 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: -833.133148836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 -0.1371 -1.6938 1.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6406 -69.5513 -63.6097 -1.3328 1.7208 -1.5096

JOB |

Energies

Energy Value Units
SCF Done: -833.133153977 Eh
Zero-point correction 0.035791 Eh
Thermal correction to Energy 0.046643 Eh
Thermal correction to Enthalpy 0.047587 Eh
Thermal correction to Gibbs Free Energy -0.003388 Eh
Sum of electronic and zero-point Energies -833.097363 Eh
Sum of electronic and thermal Energies -833.086511 Eh
Sum of electronic and thermal Enthalpies -833.085567 Eh
Sum of electronic and thermal Free Energies -833.136542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3022 -0.0013 1.7042 1.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7617 -68.5564 -63.9137 0.6544 0.5686 2.0813

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