GENERAL INFO

Title: 000038211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 4 S 1
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: -1334.24081990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5170 -0.1316 -2.9882 3.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0615 -132.0551 -133.7630 4.9216 3.6224 -8.0573

JOB |

Energies

Energy Value Units
SCF Done: -1334.24080300 Eh
Zero-point correction 0.291894 Eh
Thermal correction to Energy 0.313158 Eh
Thermal correction to Enthalpy 0.314102 Eh
Thermal correction to Gibbs Free Energy 0.240366 Eh
Sum of electronic and zero-point Energies -1333.948909 Eh
Sum of electronic and thermal Energies -1333.927645 Eh
Sum of electronic and thermal Enthalpies -1333.926701 Eh
Sum of electronic and thermal Free Energies -1334.000437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4827 -0.6938 2.9272 3.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9449 -127.6540 -137.4429 -5.7632 -4.4338 -6.7237

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