GENERAL INFO

Title: 000186543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 1 O 1 P 1 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: -1733.11438040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1470 -0.1195 4.0932 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9028 -115.4776 -131.6087 -0.2258 0.1539 0.7075

JOB |

Energies

Energy Value Units
SCF Done: -1733.11440919 Eh
Zero-point correction 0.253866 Eh
Thermal correction to Energy 0.272919 Eh
Thermal correction to Enthalpy 0.273863 Eh
Thermal correction to Gibbs Free Energy 0.204166 Eh
Sum of electronic and zero-point Energies -1732.860543 Eh
Sum of electronic and thermal Energies -1732.841490 Eh
Sum of electronic and thermal Enthalpies -1732.840546 Eh
Sum of electronic and thermal Free Energies -1732.910243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3450 -0.2338 -4.0762 4.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6270 -115.1793 -130.5976 -1.6335 3.0280 -1.2096

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