GENERAL INFO

Title: 000102519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1430.95746519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6053 -3.5014 -2.5732 5.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4388 -109.3674 -105.2575 -6.7087 -0.9850 -3.6511

JOB |

Energies

Energy Value Units
SCF Done: -1430.95742368 Eh
Zero-point correction 0.295050 Eh
Thermal correction to Energy 0.316031 Eh
Thermal correction to Enthalpy 0.316975 Eh
Thermal correction to Gibbs Free Energy 0.243063 Eh
Sum of electronic and zero-point Energies -1430.662374 Eh
Sum of electronic and thermal Energies -1430.641392 Eh
Sum of electronic and thermal Enthalpies -1430.640448 Eh
Sum of electronic and thermal Free Energies -1430.714361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4382 3.3363 2.9889 5.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6464 -109.4735 -105.9448 7.7662 0.4769 -3.4548

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