GENERAL INFO

Title: 000214468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3S
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: -1313.02395523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5465 -2.2162 5.1430 5.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3262 -114.9524 -135.8767 -15.3772 21.5028 2.3732

JOB |

Energies

Energy Value Units
SCF Done: -1313.02391192 Eh
Zero-point correction 0.282001 Eh
Thermal correction to Energy 0.302614 Eh
Thermal correction to Enthalpy 0.303558 Eh
Thermal correction to Gibbs Free Energy 0.231838 Eh
Sum of electronic and zero-point Energies -1312.741911 Eh
Sum of electronic and thermal Energies -1312.721298 Eh
Sum of electronic and thermal Enthalpies -1312.720353 Eh
Sum of electronic and thermal Free Energies -1312.792074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9684 3.8865 3.8432 5.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9793 -115.8876 -131.2045 -21.0874 -14.3582 -7.2510

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