GENERAL INFO

Title: 000243189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NS
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: -1260.81797403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4923 -0.9236 2.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4699 -116.2814 -148.9597 0.0000 -0.0007 -2.3174

JOB |

Energies

Energy Value Units
SCF Done: -1260.81796817 Eh
Zero-point correction 0.294592 Eh
Thermal correction to Energy 0.311989 Eh
Thermal correction to Enthalpy 0.312933 Eh
Thermal correction to Gibbs Free Energy 0.249863 Eh
Sum of electronic and zero-point Energies -1260.523376 Eh
Sum of electronic and thermal Energies -1260.505980 Eh
Sum of electronic and thermal Enthalpies -1260.505035 Eh
Sum of electronic and thermal Free Energies -1260.568106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5024 -0.8960 2.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4700 -116.2259 -148.8477 0.0000 0.0000 -2.1802

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