GENERAL INFO

Title: 000133793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -1371.35360623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5325 -3.0154 1.8851 10.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4662 -137.0096 -120.4109 33.0822 2.1801 0.7828

JOB |

Energies

Energy Value Units
SCF Done: -1371.35357862 Eh
Zero-point correction 0.301519 Eh
Thermal correction to Energy 0.325082 Eh
Thermal correction to Enthalpy 0.326026 Eh
Thermal correction to Gibbs Free Energy 0.244104 Eh
Sum of electronic and zero-point Energies -1371.052060 Eh
Sum of electronic and thermal Energies -1371.028497 Eh
Sum of electronic and thermal Enthalpies -1371.027553 Eh
Sum of electronic and thermal Free Energies -1371.109475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6561 -2.8684 1.4329 10.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5707 -135.4284 -120.5046 30.3946 5.1927 -1.0402

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