GENERAL INFO

Title: 000233018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO3S
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: -1488.44666138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5371 -0.1820 -4.0524 5.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0073 -154.1487 -160.3404 1.1949 -0.8843 -9.7767

JOB |

Energies

Energy Value Units
SCF Done: -1488.44666175 Eh
Zero-point correction 0.344846 Eh
Thermal correction to Energy 0.368602 Eh
Thermal correction to Enthalpy 0.369546 Eh
Thermal correction to Gibbs Free Energy 0.287751 Eh
Sum of electronic and zero-point Energies -1488.101815 Eh
Sum of electronic and thermal Energies -1488.078060 Eh
Sum of electronic and thermal Enthalpies -1488.077116 Eh
Sum of electronic and thermal Free Energies -1488.158911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4279 1.1419 3.9898 5.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5584 -153.6397 -158.8675 -6.6728 -0.9187 -10.0483

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