GENERAL INFO

Title: 000289142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3S2
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: -1693.73088588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9712 -4.7637 -0.1073 6.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9180 -149.4821 -143.8660 -15.9636 2.3727 3.2233

JOB |

Energies

Energy Value Units
SCF Done: -1693.73083525 Eh
Zero-point correction 0.271886 Eh
Thermal correction to Energy 0.293556 Eh
Thermal correction to Enthalpy 0.294500 Eh
Thermal correction to Gibbs Free Energy 0.215464 Eh
Sum of electronic and zero-point Energies -1693.458949 Eh
Sum of electronic and thermal Energies -1693.437279 Eh
Sum of electronic and thermal Enthalpies -1693.436335 Eh
Sum of electronic and thermal Free Energies -1693.515372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6182 5.1076 0.0981 6.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0223 -147.4609 -143.8668 19.2746 -2.6418 3.0321

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