GENERAL INFO

Title: 000298565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2S
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: -1221.79455222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4812 2.8440 1.3742 6.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2444 -100.4296 -129.3764 6.9555 1.6927 5.4504

JOB |

Energies

Energy Value Units
SCF Done: -1221.79448220 Eh
Zero-point correction 0.287963 Eh
Thermal correction to Energy 0.307988 Eh
Thermal correction to Enthalpy 0.308932 Eh
Thermal correction to Gibbs Free Energy 0.237777 Eh
Sum of electronic and zero-point Energies -1221.506519 Eh
Sum of electronic and thermal Energies -1221.486494 Eh
Sum of electronic and thermal Enthalpies -1221.485550 Eh
Sum of electronic and thermal Free Energies -1221.556705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3726 -4.5209 0.6839 6.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2908 -107.1623 -129.7558 13.6740 -1.4944 -3.6053

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