GENERAL INFO

Title: 000210275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -1508.26063153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6019 3.9262 0.6930 6.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5104 -117.0023 -125.1547 8.2135 -0.6990 -3.7960

JOB |

Energies

Energy Value Units
SCF Done: -1508.26057723 Eh
Zero-point correction 0.333488 Eh
Thermal correction to Energy 0.355152 Eh
Thermal correction to Enthalpy 0.356096 Eh
Thermal correction to Gibbs Free Energy 0.280445 Eh
Sum of electronic and zero-point Energies -1507.927089 Eh
Sum of electronic and thermal Energies -1507.905426 Eh
Sum of electronic and thermal Enthalpies -1507.904481 Eh
Sum of electronic and thermal Free Energies -1507.980132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7387 -1.3296 0.3226 6.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3945 -115.2499 -122.7889 -3.8888 -1.1864 5.8544

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