GENERAL INFO

Title: 000132655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1451.61625790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9463 -2.4877 -1.4744 8.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1425 -142.1494 -162.9886 7.1944 11.3541 -1.2768

JOB |

Energies

Energy Value Units
SCF Done: -1451.61626165 Eh
Zero-point correction 0.360759 Eh
Thermal correction to Energy 0.385205 Eh
Thermal correction to Enthalpy 0.386150 Eh
Thermal correction to Gibbs Free Energy 0.304867 Eh
Sum of electronic and zero-point Energies -1451.255502 Eh
Sum of electronic and thermal Energies -1451.231056 Eh
Sum of electronic and thermal Enthalpies -1451.230112 Eh
Sum of electronic and thermal Free Energies -1451.311395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9255 2.5558 1.4696 8.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9215 -141.9402 -162.9693 -6.3658 -10.8772 -1.3449

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