GENERAL INFO

Title: 000279682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O3S
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: -1352.28010785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1397 -2.9062 -3.0024 4.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4635 -112.3086 -140.6401 -2.2719 11.4173 -5.7690

JOB |

Energies

Energy Value Units
SCF Done: -1352.28014569 Eh
Zero-point correction 0.309708 Eh
Thermal correction to Energy 0.331839 Eh
Thermal correction to Enthalpy 0.332783 Eh
Thermal correction to Gibbs Free Energy 0.256492 Eh
Sum of electronic and zero-point Energies -1351.970437 Eh
Sum of electronic and thermal Energies -1351.948307 Eh
Sum of electronic and thermal Enthalpies -1351.947362 Eh
Sum of electronic and thermal Free Energies -1352.023654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9545 3.0877 -2.6529 4.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3013 -116.8081 -143.2264 -7.8810 -12.2593 3.5080

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