GENERAL INFO

Title: 000280018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21NO2S
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: -1643.01432448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8834 2.7890 -0.0045 4.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8392 -176.4339 -179.3633 12.2419 -0.0042 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1643.01425595 Eh
Zero-point correction 0.401004 Eh
Thermal correction to Energy 0.424629 Eh
Thermal correction to Enthalpy 0.425573 Eh
Thermal correction to Gibbs Free Energy 0.345643 Eh
Sum of electronic and zero-point Energies -1642.613252 Eh
Sum of electronic and thermal Energies -1642.589627 Eh
Sum of electronic and thermal Enthalpies -1642.588683 Eh
Sum of electronic and thermal Free Energies -1642.668613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3678 3.3931 -0.0045 4.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0854 -171.4245 -179.3624 15.4284 -0.0046 0.0119

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