GENERAL INFO

Title: 000110185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1411.44180121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6224 1.0463 0.2786 7.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7381 -118.3467 -136.3881 23.6147 1.3670 1.5718

JOB |

Energies

Energy Value Units
SCF Done: -1411.44190309 Eh
Zero-point correction 0.325358 Eh
Thermal correction to Energy 0.349292 Eh
Thermal correction to Enthalpy 0.350236 Eh
Thermal correction to Gibbs Free Energy 0.268210 Eh
Sum of electronic and zero-point Energies -1411.116545 Eh
Sum of electronic and thermal Energies -1411.092611 Eh
Sum of electronic and thermal Enthalpies -1411.091667 Eh
Sum of electronic and thermal Free Energies -1411.173693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1481 -2.8603 0.0085 7.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4092 -151.1285 -136.5399 33.6871 -0.1341 0.2047

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