GENERAL INFO

Title: 000267638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO4S
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: -1489.92449020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9083 -4.2327 2.5855 6.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2193 -150.7577 -157.4278 -35.3478 4.9364 4.7949

JOB |

Energies

Energy Value Units
SCF Done: -1489.92445325 Eh
Zero-point correction 0.379955 Eh
Thermal correction to Energy 0.407054 Eh
Thermal correction to Enthalpy 0.407998 Eh
Thermal correction to Gibbs Free Energy 0.317358 Eh
Sum of electronic and zero-point Energies -1489.544499 Eh
Sum of electronic and thermal Energies -1489.517399 Eh
Sum of electronic and thermal Enthalpies -1489.516455 Eh
Sum of electronic and thermal Free Energies -1489.607095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8860 3.9766 3.0003 6.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0251 -151.1070 -157.8355 -33.7282 -7.4025 -3.5180

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