GENERAL INFO

Title: 000258916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NS
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: -1300.03385742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0669 -3.0077 0.1061 3.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4407 -130.0249 -141.7669 -0.7048 -5.9985 3.0448

JOB |

Energies

Energy Value Units
SCF Done: -1300.03383054 Eh
Zero-point correction 0.317330 Eh
Thermal correction to Energy 0.337325 Eh
Thermal correction to Enthalpy 0.338269 Eh
Thermal correction to Gibbs Free Energy 0.267319 Eh
Sum of electronic and zero-point Energies -1299.716501 Eh
Sum of electronic and thermal Energies -1299.696505 Eh
Sum of electronic and thermal Enthalpies -1299.695561 Eh
Sum of electronic and thermal Free Energies -1299.766511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 3.0009 -0.2392 3.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2494 -130.3673 -143.0912 1.2142 5.6680 1.8679

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