GENERAL INFO

Title: 000133736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 4 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: -1529.31437468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1200 1.2441 -0.1825 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6614 -149.3341 -143.4243 7.3406 -6.4484 -9.8564

JOB |

Energies

Energy Value Units
SCF Done: -1529.31443050 Eh
Zero-point correction 0.410484 Eh
Thermal correction to Energy 0.438374 Eh
Thermal correction to Enthalpy 0.439318 Eh
Thermal correction to Gibbs Free Energy 0.349496 Eh
Sum of electronic and zero-point Energies -1528.903947 Eh
Sum of electronic and thermal Energies -1528.876057 Eh
Sum of electronic and thermal Enthalpies -1528.875113 Eh
Sum of electronic and thermal Free Energies -1528.964934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4193 -0.1489 0.4398 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2576 -158.2525 -149.9483 15.6137 10.8710 3.8505

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