GENERAL INFO

Title: 000005495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1353.64533840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2516 4.5826 -1.5417 4.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3670 -141.1584 -135.9554 0.9027 -1.2494 7.1441

JOB |

Energies

Energy Value Units
SCF Done: -1353.64533751 Eh
Zero-point correction 0.335012 Eh
Thermal correction to Energy 0.357575 Eh
Thermal correction to Enthalpy 0.358519 Eh
Thermal correction to Gibbs Free Energy 0.280917 Eh
Sum of electronic and zero-point Energies -1353.310326 Eh
Sum of electronic and thermal Energies -1353.287763 Eh
Sum of electronic and thermal Enthalpies -1353.286818 Eh
Sum of electronic and thermal Free Energies -1353.364421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4778 3.8429 1.5925 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9704 -138.6474 -136.4875 4.3787 3.5473 -7.1320

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