GENERAL INFO

Title: 000225493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4S
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: -1180.68070463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3683 2.8134 0.0904 2.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1225 -117.8410 -103.5894 -7.1183 -9.8194 -4.1382

JOB |

Energies

Energy Value Units
SCF Done: -1180.68063323 Eh
Zero-point correction 0.245753 Eh
Thermal correction to Energy 0.263814 Eh
Thermal correction to Enthalpy 0.264758 Eh
Thermal correction to Gibbs Free Energy 0.196803 Eh
Sum of electronic and zero-point Energies -1180.434881 Eh
Sum of electronic and thermal Energies -1180.416819 Eh
Sum of electronic and thermal Enthalpies -1180.415875 Eh
Sum of electronic and thermal Free Energies -1180.483831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 0.7362 -2.6643 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1205 -107.0865 -115.7503 -10.6030 7.2691 5.9055

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