GENERAL INFO

Title: 000292927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190995
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: -1352.22072355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7705 5.6019 -2.1396 6.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1575 -121.9591 -140.9821 -15.1746 15.1305 13.9926

JOB |

Energies

Energy Value Units
SCF Done: -1352.22071305 Eh
Zero-point correction 0.306815 Eh
Thermal correction to Energy 0.329775 Eh
Thermal correction to Enthalpy 0.330720 Eh
Thermal correction to Gibbs Free Energy 0.249783 Eh
Sum of electronic and zero-point Energies -1351.913898 Eh
Sum of electronic and thermal Energies -1351.890938 Eh
Sum of electronic and thermal Enthalpies -1351.889993 Eh
Sum of electronic and thermal Free Energies -1351.970930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6072 5.5626 -2.4287 6.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8756 -121.5556 -142.5240 -14.1107 15.2938 13.5642

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