GENERAL INFO

Title: 000133645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1299.56789333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2466 -1.0418 -2.4902 3.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6607 -120.0600 -129.3468 -0.5761 -5.0556 1.7875

JOB |

Energies

Energy Value Units
SCF Done: -1299.56793105 Eh
Zero-point correction 0.342317 Eh
Thermal correction to Energy 0.363876 Eh
Thermal correction to Enthalpy 0.364820 Eh
Thermal correction to Gibbs Free Energy 0.287866 Eh
Sum of electronic and zero-point Energies -1299.225614 Eh
Sum of electronic and thermal Energies -1299.204055 Eh
Sum of electronic and thermal Enthalpies -1299.203111 Eh
Sum of electronic and thermal Free Energies -1299.280065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2633 -1.2111 2.3960 3.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4666 -119.3265 -129.7657 1.8921 -4.9937 -1.2136

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