GENERAL INFO

Title: 000183984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1337.44023010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4181 0.3735 -3.9673 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9538 -135.8730 -152.7522 -13.3506 3.2328 7.4800

JOB |

Energies

Energy Value Units
SCF Done: -1337.44024149 Eh
Zero-point correction 0.341390 Eh
Thermal correction to Energy 0.364515 Eh
Thermal correction to Enthalpy 0.365459 Eh
Thermal correction to Gibbs Free Energy 0.286902 Eh
Sum of electronic and zero-point Energies -1337.098852 Eh
Sum of electronic and thermal Energies -1337.075726 Eh
Sum of electronic and thermal Enthalpies -1337.074782 Eh
Sum of electronic and thermal Free Energies -1337.153340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 0.4388 -3.9772 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3023 -135.2050 -152.0061 -15.0499 6.2507 6.7631

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