GENERAL INFO

Title: 000194920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 1 O 4 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1184.77828265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2191 -7.1515 0.8644 11.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2453 -96.9569 -104.5424 25.8020 8.0102 -1.6160

JOB |

Energies

Energy Value Units
SCF Done: -1184.77824909 Eh
Zero-point correction 0.327153 Eh
Thermal correction to Energy 0.347806 Eh
Thermal correction to Enthalpy 0.348750 Eh
Thermal correction to Gibbs Free Energy 0.273388 Eh
Sum of electronic and zero-point Energies -1184.451096 Eh
Sum of electronic and thermal Energies -1184.430443 Eh
Sum of electronic and thermal Enthalpies -1184.429499 Eh
Sum of electronic and thermal Free Energies -1184.504861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8158 -7.9506 -1.1512 12.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5400 -90.7189 -103.4867 -32.3512 7.8311 0.1522

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