GENERAL INFO

Title: 000211225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4S
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: -1411.50626019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5459 -3.2489 0.6709 5.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4702 -141.1051 -140.3375 2.4212 15.5665 -1.8546

JOB |

Energies

Energy Value Units
SCF Done: -1411.50621106 Eh
Zero-point correction 0.325393 Eh
Thermal correction to Energy 0.350044 Eh
Thermal correction to Enthalpy 0.350988 Eh
Thermal correction to Gibbs Free Energy 0.267624 Eh
Sum of electronic and zero-point Energies -1411.180818 Eh
Sum of electronic and thermal Energies -1411.156167 Eh
Sum of electronic and thermal Enthalpies -1411.155223 Eh
Sum of electronic and thermal Free Energies -1411.238587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6376 3.1613 -0.4143 5.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8875 -140.9538 -141.1808 -1.1272 -15.2556 -1.3625

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