GENERAL INFO

Title: 000217672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3S
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: -1351.12884201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 -0.5922 0.6344 0.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8128 -131.7775 -128.5952 -3.1378 -9.5173 -9.2441

JOB |

Energies

Energy Value Units
SCF Done: -1351.12881175 Eh
Zero-point correction 0.287029 Eh
Thermal correction to Energy 0.308027 Eh
Thermal correction to Enthalpy 0.308971 Eh
Thermal correction to Gibbs Free Energy 0.233172 Eh
Sum of electronic and zero-point Energies -1350.841783 Eh
Sum of electronic and thermal Energies -1350.820785 Eh
Sum of electronic and thermal Enthalpies -1350.819841 Eh
Sum of electronic and thermal Free Energies -1350.895640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.9048 -0.0725 0.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5061 -121.8923 -141.1986 -0.1228 -4.9240 -0.0267

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