GENERAL INFO

Title: 000244681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO5S
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: -1295.06626312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3594 -0.8910 -2.0022 2.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2003 -96.1704 -128.3623 11.2918 5.0118 -2.6340

JOB |

Energies

Energy Value Units
SCF Done: -1295.06632157 Eh
Zero-point correction 0.279307 Eh
Thermal correction to Energy 0.300163 Eh
Thermal correction to Enthalpy 0.301108 Eh
Thermal correction to Gibbs Free Energy 0.226508 Eh
Sum of electronic and zero-point Energies -1294.787014 Eh
Sum of electronic and thermal Energies -1294.766158 Eh
Sum of electronic and thermal Enthalpies -1294.765214 Eh
Sum of electronic and thermal Free Energies -1294.839814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1311 0.8019 -2.0662 2.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3105 -101.7249 -128.5871 13.7746 -5.6975 1.9159

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