GENERAL INFO

Title: 000039706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 3 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: -1336.37692269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1911 3.0895 0.5481 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4440 -123.9194 -140.1986 -6.0233 4.6743 5.5340

JOB |

Energies

Energy Value Units
SCF Done: -1336.37688740 Eh
Zero-point correction 0.321949 Eh
Thermal correction to Energy 0.344298 Eh
Thermal correction to Enthalpy 0.345242 Eh
Thermal correction to Gibbs Free Energy 0.268057 Eh
Sum of electronic and zero-point Energies -1336.054938 Eh
Sum of electronic and thermal Energies -1336.032589 Eh
Sum of electronic and thermal Enthalpies -1336.031645 Eh
Sum of electronic and thermal Free Energies -1336.108831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 3.2130 0.1809 3.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0724 -122.8688 -141.1528 -5.2596 5.4268 3.3841

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