GENERAL INFO

Title: 000282555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2S
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: -1315.09630701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4864 -4.8267 1.9570 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5905 -140.7854 -132.4409 -20.3202 17.4812 0.6150

JOB |

Energies

Energy Value Units
SCF Done: -1315.09633150 Eh
Zero-point correction 0.308365 Eh
Thermal correction to Energy 0.329605 Eh
Thermal correction to Enthalpy 0.330549 Eh
Thermal correction to Gibbs Free Energy 0.254139 Eh
Sum of electronic and zero-point Energies -1314.787967 Eh
Sum of electronic and thermal Energies -1314.766726 Eh
Sum of electronic and thermal Enthalpies -1314.765782 Eh
Sum of electronic and thermal Free Energies -1314.842192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8977 -5.1430 -1.4408 5.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4718 -142.9981 -135.7495 -23.0124 -1.5766 -2.2409

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