GENERAL INFO

Title: 000132865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 6 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: -1484.37164407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3127 -0.0971 -2.1442 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5309 -157.9501 -134.7062 9.5167 1.7803 8.4918

JOB |

Energies

Energy Value Units
SCF Done: -1484.37153454 Eh
Zero-point correction 0.298738 Eh
Thermal correction to Energy 0.322043 Eh
Thermal correction to Enthalpy 0.322988 Eh
Thermal correction to Gibbs Free Energy 0.245673 Eh
Sum of electronic and zero-point Energies -1484.072796 Eh
Sum of electronic and thermal Energies -1484.049491 Eh
Sum of electronic and thermal Enthalpies -1484.048547 Eh
Sum of electronic and thermal Free Energies -1484.125861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3002 -0.4841 2.0931 2.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6127 -162.5630 -132.4983 -4.7502 -4.7659 0.3077

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