GENERAL INFO

Title: 000109884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 1 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1886.08841499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8362 7.1008 3.9212 8.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1168 -116.7543 -159.1602 25.7374 18.6820 -4.7337

JOB |

Energies

Energy Value Units
SCF Done: -1886.08841832 Eh
Zero-point correction 0.368182 Eh
Thermal correction to Energy 0.393409 Eh
Thermal correction to Enthalpy 0.394354 Eh
Thermal correction to Gibbs Free Energy 0.310839 Eh
Sum of electronic and zero-point Energies -1885.720236 Eh
Sum of electronic and thermal Energies -1885.695009 Eh
Sum of electronic and thermal Enthalpies -1885.694065 Eh
Sum of electronic and thermal Free Energies -1885.777579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5376 7.2310 4.0271 8.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2211 -116.0846 -159.3453 23.7586 17.4379 -4.2926

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