GENERAL INFO

Title: 000286909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5S
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: -1447.17987775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8726 -0.4857 2.8968 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1933 -146.2263 -152.0344 2.9014 8.4052 -2.2766

JOB |

Energies

Energy Value Units
SCF Done: -1447.17985367 Eh
Zero-point correction 0.298684 Eh
Thermal correction to Energy 0.321869 Eh
Thermal correction to Enthalpy 0.322813 Eh
Thermal correction to Gibbs Free Energy 0.243416 Eh
Sum of electronic and zero-point Energies -1446.881170 Eh
Sum of electronic and thermal Energies -1446.857985 Eh
Sum of electronic and thermal Enthalpies -1446.857040 Eh
Sum of electronic and thermal Free Energies -1446.936438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9198 0.2590 -2.8950 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3462 -147.8223 -151.4958 -4.4604 6.5907 3.7596

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