GENERAL INFO

Title: 000005975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 N 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: -1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -92.7036297449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 0.0000 0.0000 0.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1617 -13.4887 -13.4887 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.7036297438 Eh
Zero-point correction 0.004361 Eh
Thermal correction to Energy 0.006723 Eh
Thermal correction to Enthalpy 0.007667 Eh
Thermal correction to Gibbs Free Energy -0.014755 Eh
Sum of electronic and zero-point Energies -92.699268 Eh
Sum of electronic and thermal Energies -92.696907 Eh
Sum of electronic and thermal Enthalpies -92.695963 Eh
Sum of electronic and thermal Free Energies -92.718385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6983 0.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4887 -13.4887 -19.2168 0.0000 0.0000 0.0000

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