GENERAL INFO

Title: 000036102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -1391.54014036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4660 4.8487 0.6975 5.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0433 -154.5273 -138.3391 28.0557 -12.4134 -2.5459

JOB |

Energies

Energy Value Units
SCF Done: -1391.53995447 Eh
Zero-point correction 0.337090 Eh
Thermal correction to Energy 0.359297 Eh
Thermal correction to Enthalpy 0.360241 Eh
Thermal correction to Gibbs Free Energy 0.282910 Eh
Sum of electronic and zero-point Energies -1391.202864 Eh
Sum of electronic and thermal Energies -1391.180658 Eh
Sum of electronic and thermal Enthalpies -1391.179713 Eh
Sum of electronic and thermal Free Energies -1391.257045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1591 4.4794 -0.1838 5.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4223 -145.5084 -142.7263 30.0795 -11.2438 1.1207

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