GENERAL INFO

Title: 000276549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO3S
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: -1605.19883776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0667 -2.0909 -1.2737 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7236 -167.0550 -163.5547 1.8561 12.8905 1.8051

JOB |

Energies

Energy Value Units
SCF Done: -1605.19890983 Eh
Zero-point correction 0.408707 Eh
Thermal correction to Energy 0.436160 Eh
Thermal correction to Enthalpy 0.437105 Eh
Thermal correction to Gibbs Free Energy 0.346679 Eh
Sum of electronic and zero-point Energies -1604.790203 Eh
Sum of electronic and thermal Energies -1604.762749 Eh
Sum of electronic and thermal Enthalpies -1604.761805 Eh
Sum of electronic and thermal Free Energies -1604.852231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5972 2.9245 1.0125 4.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1840 -168.0193 -164.1534 -6.7685 -12.8388 -0.3188

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