GENERAL INFO

Title: 000292531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2S
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: -1223.15412480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2597 -1.9990 0.7570 4.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7953 -118.5733 -121.6845 -8.9677 8.7564 4.2286

JOB |

Energies

Energy Value Units
SCF Done: -1223.15414390 Eh
Zero-point correction 0.312453 Eh
Thermal correction to Energy 0.333758 Eh
Thermal correction to Enthalpy 0.334702 Eh
Thermal correction to Gibbs Free Energy 0.259169 Eh
Sum of electronic and zero-point Energies -1222.841691 Eh
Sum of electronic and thermal Energies -1222.820386 Eh
Sum of electronic and thermal Enthalpies -1222.819442 Eh
Sum of electronic and thermal Free Energies -1222.894975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3446 -1.4663 1.2975 4.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7830 -116.0501 -123.6974 -4.6255 10.7588 2.0058

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