GENERAL INFO

Title: 000284369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO2S
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: -1413.27351950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7016 3.8955 2.0552 4.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1841 -152.0352 -151.7788 -3.6143 1.9816 -14.5452

JOB |

Energies

Energy Value Units
SCF Done: -1413.27351911 Eh
Zero-point correction 0.339779 Eh
Thermal correction to Energy 0.361811 Eh
Thermal correction to Enthalpy 0.362755 Eh
Thermal correction to Gibbs Free Energy 0.286909 Eh
Sum of electronic and zero-point Energies -1412.933740 Eh
Sum of electronic and thermal Energies -1412.911708 Eh
Sum of electronic and thermal Enthalpies -1412.910764 Eh
Sum of electronic and thermal Free Energies -1412.986611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1385 3.0841 -2.8649 4.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7561 -143.3706 -158.4896 5.2626 -1.3412 11.6578

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