GENERAL INFO

Title: 000284346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3S
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: -1143.52065660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3089 -3.2046 -1.9472 5.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9463 -109.9967 -111.7916 -3.8824 3.6083 -8.6255

JOB |

Energies

Energy Value Units
SCF Done: -1143.52068208 Eh
Zero-point correction 0.249717 Eh
Thermal correction to Energy 0.266374 Eh
Thermal correction to Enthalpy 0.267318 Eh
Thermal correction to Gibbs Free Energy 0.203444 Eh
Sum of electronic and zero-point Energies -1143.270965 Eh
Sum of electronic and thermal Energies -1143.254308 Eh
Sum of electronic and thermal Enthalpies -1143.253364 Eh
Sum of electronic and thermal Free Energies -1143.317239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3471 1.1968 -3.5070 5.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9697 -109.1239 -113.1814 -4.6280 -2.7825 7.8820

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