GENERAL INFO

Title: 000064311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 3 S 2
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: -1545.13820485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2472 0.9368 4.4923 8.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1708 -127.3959 -126.8935 7.1899 21.3538 2.6736

JOB |

Energies

Energy Value Units
SCF Done: -1545.13806809 Eh
Zero-point correction 0.319695 Eh
Thermal correction to Energy 0.338312 Eh
Thermal correction to Enthalpy 0.339256 Eh
Thermal correction to Gibbs Free Energy 0.271604 Eh
Sum of electronic and zero-point Energies -1544.818373 Eh
Sum of electronic and thermal Energies -1544.799756 Eh
Sum of electronic and thermal Enthalpies -1544.798812 Eh
Sum of electronic and thermal Free Energies -1544.866465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5345 2.8846 -2.9130 8.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7180 -128.3061 -122.3977 10.9893 -13.6398 -3.0624

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