GENERAL INFO

Title: 000000943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: N 1 O 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -280.073817260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2990 -30.2990 -22.1995 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -280.073816613 Eh
Zero-point correction 0.012190 Eh
Thermal correction to Energy 0.015509 Eh
Thermal correction to Enthalpy 0.016453 Eh
Thermal correction to Gibbs Free Energy -0.013512 Eh
Sum of electronic and zero-point Energies -280.061627 Eh
Sum of electronic and thermal Energies -280.058307 Eh
Sum of electronic and thermal Enthalpies -280.057363 Eh
Sum of electronic and thermal Free Energies -280.087328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2992 -30.2988 -22.1995 -0.0001 0.0000 0.0000

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