GENERAL INFO

Title: 000039707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1375.63343978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0684 3.3584 -0.5920 3.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0830 -129.1308 -146.2463 5.7317 5.3463 -4.8836

JOB |

Energies

Energy Value Units
SCF Done: -1375.63345789 Eh
Zero-point correction 0.348897 Eh
Thermal correction to Energy 0.372272 Eh
Thermal correction to Enthalpy 0.373216 Eh
Thermal correction to Gibbs Free Energy 0.293725 Eh
Sum of electronic and zero-point Energies -1375.284561 Eh
Sum of electronic and thermal Energies -1375.261186 Eh
Sum of electronic and thermal Enthalpies -1375.260242 Eh
Sum of electronic and thermal Free Energies -1375.339733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9979 3.4403 0.2776 3.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4038 -127.7323 -146.9267 -5.1879 5.9805 2.8233

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