GENERAL INFO

Title: 000043160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 6 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: -1453.45738266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7649 -0.7011 1.0317 5.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2456 -131.2778 -143.3473 12.3293 5.4405 4.3611

JOB |

Energies

Energy Value Units
SCF Done: -1453.45742183 Eh
Zero-point correction 0.425083 Eh
Thermal correction to Energy 0.454278 Eh
Thermal correction to Enthalpy 0.455222 Eh
Thermal correction to Gibbs Free Energy 0.359704 Eh
Sum of electronic and zero-point Energies -1453.032338 Eh
Sum of electronic and thermal Energies -1453.003144 Eh
Sum of electronic and thermal Enthalpies -1453.002200 Eh
Sum of electronic and thermal Free Energies -1453.097718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7181 1.0561 0.9886 5.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1268 -131.6476 -142.2633 10.4708 -6.8664 -5.9130

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