GENERAL INFO

Title: 000285191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3S
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: -1105.54377599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0726 3.8263 -0.0790 6.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3640 -106.5731 -113.9134 -0.3569 -12.7049 -4.7169

JOB |

Energies

Energy Value Units
SCF Done: -1105.54380513 Eh
Zero-point correction 0.242095 Eh
Thermal correction to Energy 0.259965 Eh
Thermal correction to Enthalpy 0.260909 Eh
Thermal correction to Gibbs Free Energy 0.192969 Eh
Sum of electronic and zero-point Energies -1105.301710 Eh
Sum of electronic and thermal Energies -1105.283840 Eh
Sum of electronic and thermal Enthalpies -1105.282896 Eh
Sum of electronic and thermal Free Energies -1105.350836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2012 3.3152 1.5271 6.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9181 -104.1173 -116.2011 5.4219 -11.9708 -0.8424

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