GENERAL INFO

Title: 000032289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1257.95371375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4751 2.3322 -5.4099 6.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8298 -108.3504 -131.9657 -8.6127 12.2683 2.8630

JOB |

Energies

Energy Value Units
SCF Done: -1257.95375190 Eh
Zero-point correction 0.277929 Eh
Thermal correction to Energy 0.299235 Eh
Thermal correction to Enthalpy 0.300180 Eh
Thermal correction to Gibbs Free Energy 0.225642 Eh
Sum of electronic and zero-point Energies -1257.675823 Eh
Sum of electronic and thermal Energies -1257.654517 Eh
Sum of electronic and thermal Enthalpies -1257.653572 Eh
Sum of electronic and thermal Free Energies -1257.728110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0761 4.1272 -3.9415 6.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6229 -109.8562 -125.9835 -12.2375 8.7873 8.8528

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