GENERAL INFO

Title: 000230564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2S
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: -1147.06614749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9495 -3.1218 -3.8833 5.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8264 -128.4164 -110.6108 -2.7442 -3.8639 -6.1194

JOB |

Energies

Energy Value Units
SCF Done: -1147.06617851 Eh
Zero-point correction 0.306129 Eh
Thermal correction to Energy 0.323847 Eh
Thermal correction to Enthalpy 0.324791 Eh
Thermal correction to Gibbs Free Energy 0.258301 Eh
Sum of electronic and zero-point Energies -1146.760049 Eh
Sum of electronic and thermal Energies -1146.742332 Eh
Sum of electronic and thermal Enthalpies -1146.741387 Eh
Sum of electronic and thermal Free Energies -1146.807878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7209 -4.2309 1.8225 5.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3166 -129.0670 -109.3722 2.4448 -3.4515 -4.4937

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