GENERAL INFO

Title: 000241731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3S
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: -1219.66205382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0912 -9.3283 0.7565 9.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4920 -129.8927 -112.0224 0.4176 1.7088 7.5759

JOB |

Energies

Energy Value Units
SCF Done: -1219.66211672 Eh
Zero-point correction 0.258862 Eh
Thermal correction to Energy 0.278213 Eh
Thermal correction to Enthalpy 0.279157 Eh
Thermal correction to Gibbs Free Energy 0.208220 Eh
Sum of electronic and zero-point Energies -1219.403254 Eh
Sum of electronic and thermal Energies -1219.383904 Eh
Sum of electronic and thermal Enthalpies -1219.382960 Eh
Sum of electronic and thermal Free Energies -1219.453897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5585 -9.4597 0.2067 9.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8878 -128.8979 -110.6241 -1.0697 1.4626 -5.0984

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