GENERAL INFO

Title: 000268250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO3S
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: -1450.39965061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1856 -2.9505 -2.4964 4.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9390 -144.3693 -153.0534 8.5716 -2.7800 -10.0221

JOB |

Energies

Energy Value Units
SCF Done: -1450.39966301 Eh
Zero-point correction 0.339264 Eh
Thermal correction to Energy 0.362075 Eh
Thermal correction to Enthalpy 0.363019 Eh
Thermal correction to Gibbs Free Energy 0.285709 Eh
Sum of electronic and zero-point Energies -1450.060399 Eh
Sum of electronic and thermal Energies -1450.037588 Eh
Sum of electronic and thermal Enthalpies -1450.036644 Eh
Sum of electronic and thermal Free Energies -1450.113954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7192 0.3230 -3.4941 4.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0595 -140.7347 -160.2389 6.7995 -0.0495 -0.6770

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