ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.807072846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2365 -0.3127 -0.0000 1.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6269 -35.6412 -43.7821 1.6631 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.807072846 Eh
Zero-point correction 0.150663 Eh
Thermal correction to Energy 0.157285 Eh
Thermal correction to Enthalpy 0.158229 Eh
Thermal correction to Gibbs Free Energy 0.120437 Eh
Sum of electronic and zero-point Energies -347.656410 Eh
Sum of electronic and thermal Energies -347.649788 Eh
Sum of electronic and thermal Enthalpies -347.648844 Eh
Sum of electronic and thermal Free Energies -347.686636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2365 -0.3127 -0.0000 1.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6269 -35.6412 -43.7821 1.6631 -0.0000 -0.0000

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