GENERAL INFO

Title: 000273047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO3S
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: -1489.63725825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 -0.5065 -3.7439 4.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2770 -138.9505 -162.4138 1.4980 -11.1640 3.7622

JOB |

Energies

Energy Value Units
SCF Done: -1489.63727615 Eh
Zero-point correction 0.367451 Eh
Thermal correction to Energy 0.392099 Eh
Thermal correction to Enthalpy 0.393043 Eh
Thermal correction to Gibbs Free Energy 0.312149 Eh
Sum of electronic and zero-point Energies -1489.269825 Eh
Sum of electronic and thermal Energies -1489.245177 Eh
Sum of electronic and thermal Enthalpies -1489.244233 Eh
Sum of electronic and thermal Free Energies -1489.325127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1921 -0.7405 3.7538 4.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6399 -138.9648 -162.4804 0.8042 -10.7034 -1.3497

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