GENERAL INFO

Title: 000048757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3 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: -1162.21930798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7297 2.7111 -0.6674 2.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3965 -114.9343 -113.8963 3.3792 -5.8873 -6.0484

JOB |

Energies

Energy Value Units
SCF Done: -1162.21932243 Eh
Zero-point correction 0.283853 Eh
Thermal correction to Energy 0.302894 Eh
Thermal correction to Enthalpy 0.303838 Eh
Thermal correction to Gibbs Free Energy 0.235604 Eh
Sum of electronic and zero-point Energies -1161.935469 Eh
Sum of electronic and thermal Energies -1161.916428 Eh
Sum of electronic and thermal Enthalpies -1161.915484 Eh
Sum of electronic and thermal Free Energies -1161.983718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6718 2.6694 -0.8672 2.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3281 -109.3753 -119.4764 -6.6097 -3.0754 2.6175

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