GENERAL INFO

Title: 000286928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5S
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: -1407.94340035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3651 -2.9561 -2.4799 5.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3423 -135.3077 -148.7561 -25.0419 2.2230 6.1930

JOB |

Energies

Energy Value Units
SCF Done: -1407.94338226 Eh
Zero-point correction 0.271280 Eh
Thermal correction to Energy 0.293381 Eh
Thermal correction to Enthalpy 0.294325 Eh
Thermal correction to Gibbs Free Energy 0.215736 Eh
Sum of electronic and zero-point Energies -1407.672103 Eh
Sum of electronic and thermal Energies -1407.650001 Eh
Sum of electronic and thermal Enthalpies -1407.649057 Eh
Sum of electronic and thermal Free Energies -1407.727646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3237 1.8455 -3.4295 5.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0929 -140.8712 -142.8338 -24.9860 6.3139 -8.5855

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