GENERAL INFO

Title: 000102827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1145.19488225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3015 -0.3145 4.4685 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4595 -102.7613 -104.9106 -0.9878 9.2904 1.3173

JOB |

Energies

Energy Value Units
SCF Done: -1145.19488227 Eh
Zero-point correction 0.285233 Eh
Thermal correction to Energy 0.305430 Eh
Thermal correction to Enthalpy 0.306374 Eh
Thermal correction to Gibbs Free Energy 0.233828 Eh
Sum of electronic and zero-point Energies -1144.909649 Eh
Sum of electronic and thermal Energies -1144.889452 Eh
Sum of electronic and thermal Enthalpies -1144.888508 Eh
Sum of electronic and thermal Free Energies -1144.961055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3302 -0.0282 4.4707 4.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9642 -102.5786 -105.0588 -0.2572 8.2778 2.4878

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