GENERAL INFO

Title: 000225950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO4S
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: -1334.27996490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4373 0.5103 0.9431 5.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8895 -112.3952 -138.0634 1.3786 -10.9983 1.5856

JOB |

Energies

Energy Value Units
SCF Done: -1334.27996264 Eh
Zero-point correction 0.294004 Eh
Thermal correction to Energy 0.315698 Eh
Thermal correction to Enthalpy 0.316642 Eh
Thermal correction to Gibbs Free Energy 0.239382 Eh
Sum of electronic and zero-point Energies -1333.985958 Eh
Sum of electronic and thermal Energies -1333.964265 Eh
Sum of electronic and thermal Enthalpies -1333.963320 Eh
Sum of electronic and thermal Free Energies -1334.040581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7298 -2.5758 1.3103 5.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5987 -113.3101 -139.1288 -2.3751 8.9525 1.9757

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