GENERAL INFO

Title: 000279215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO2S
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: -1491.96971132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4840 -1.2955 1.2103 1.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4766 -156.0848 -165.3970 3.0188 -2.7935 -0.9632

JOB |

Energies

Energy Value Units
SCF Done: -1491.96965410 Eh
Zero-point correction 0.400135 Eh
Thermal correction to Energy 0.425492 Eh
Thermal correction to Enthalpy 0.426436 Eh
Thermal correction to Gibbs Free Energy 0.342930 Eh
Sum of electronic and zero-point Energies -1491.569520 Eh
Sum of electronic and thermal Energies -1491.544162 Eh
Sum of electronic and thermal Enthalpies -1491.543218 Eh
Sum of electronic and thermal Free Energies -1491.626724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5606 -1.0539 -1.3976 1.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2571 -156.5964 -164.7318 -2.5032 -2.5576 2.6300

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