GENERAL INFO

Title: 000150683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -1428.77449158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8946 0.3414 1.8584 2.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4049 -101.7414 -108.6449 1.3258 2.7656 -2.9328

JOB |

Energies

Energy Value Units
SCF Done: -1428.77441982 Eh
Zero-point correction 0.254017 Eh
Thermal correction to Energy 0.272600 Eh
Thermal correction to Enthalpy 0.273544 Eh
Thermal correction to Gibbs Free Energy 0.206797 Eh
Sum of electronic and zero-point Energies -1428.520402 Eh
Sum of electronic and thermal Energies -1428.501820 Eh
Sum of electronic and thermal Enthalpies -1428.500875 Eh
Sum of electronic and thermal Free Energies -1428.567623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7611 0.1582 -1.9399 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1895 -102.6004 -108.4205 -1.4675 2.6015 4.1042

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