GENERAL INFO

Title: 000211713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3S2
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: -1697.53251798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8005 -1.8675 -0.2516 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3218 -144.8587 -146.6621 1.8046 3.2276 0.7781

JOB |

Energies

Energy Value Units
SCF Done: -1697.53251551 Eh
Zero-point correction 0.342480 Eh
Thermal correction to Energy 0.366171 Eh
Thermal correction to Enthalpy 0.367115 Eh
Thermal correction to Gibbs Free Energy 0.285989 Eh
Sum of electronic and zero-point Energies -1697.190036 Eh
Sum of electronic and thermal Energies -1697.166345 Eh
Sum of electronic and thermal Enthalpies -1697.165401 Eh
Sum of electronic and thermal Free Energies -1697.246526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6775 -1.9120 0.2764 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8293 -143.7294 -146.7603 -2.7132 2.3440 -1.2948

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