GENERAL INFO

Title: 000290618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23NO3S
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: -1681.12215643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7728 5.6831 -4.3967 7.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7909 -193.1426 -180.2942 10.5974 -3.4647 5.1110

JOB |

Energies

Energy Value Units
SCF Done: -1681.12214675 Eh
Zero-point correction 0.417699 Eh
Thermal correction to Energy 0.444986 Eh
Thermal correction to Enthalpy 0.445930 Eh
Thermal correction to Gibbs Free Energy 0.358169 Eh
Sum of electronic and zero-point Energies -1680.704447 Eh
Sum of electronic and thermal Energies -1680.677161 Eh
Sum of electronic and thermal Enthalpies -1680.676217 Eh
Sum of electronic and thermal Free Energies -1680.763978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9550 5.6555 4.3547 7.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2414 -191.2625 -179.8532 -10.8804 -2.9893 -4.2443

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