GENERAL INFO

Title: 000212764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O3S
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: -1623.58728847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5913 -0.5343 0.8438 1.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0582 -169.4755 -170.3216 -6.1792 6.5349 -0.3272

JOB |

Energies

Energy Value Units
SCF Done: -1623.58713663 Eh
Zero-point correction 0.445527 Eh
Thermal correction to Energy 0.470749 Eh
Thermal correction to Enthalpy 0.471693 Eh
Thermal correction to Gibbs Free Energy 0.386940 Eh
Sum of electronic and zero-point Energies -1623.141610 Eh
Sum of electronic and thermal Energies -1623.116388 Eh
Sum of electronic and thermal Enthalpies -1623.115444 Eh
Sum of electronic and thermal Free Energies -1623.200197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6792 0.4188 0.8430 1.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2714 -168.6841 -169.7044 -1.8749 -4.7191 1.2375

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