GENERAL INFO

Title: 000299067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3S
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: -1104.47934418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0792 -1.0867 -2.5447 2.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0089 -85.7367 -109.1613 2.5793 5.0915 -3.7182

JOB |

Energies

Energy Value Units
SCF Done: -1104.47938407 Eh
Zero-point correction 0.222063 Eh
Thermal correction to Energy 0.239120 Eh
Thermal correction to Enthalpy 0.240064 Eh
Thermal correction to Gibbs Free Energy 0.175451 Eh
Sum of electronic and zero-point Energies -1104.257321 Eh
Sum of electronic and thermal Energies -1104.240264 Eh
Sum of electronic and thermal Enthalpies -1104.239320 Eh
Sum of electronic and thermal Free Energies -1104.303933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 1.1317 -2.5247 2.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0060 -86.2332 -107.7768 2.0071 -5.3173 4.2003

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