GENERAL INFO

Title: 000281650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O3S
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: -1564.52438087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5562 -0.1179 4.4669 4.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8595 -163.1411 -171.4530 -19.4032 19.1173 10.3137

JOB |

Energies

Energy Value Units
SCF Done: -1564.52424399 Eh
Zero-point correction 0.436010 Eh
Thermal correction to Energy 0.463719 Eh
Thermal correction to Enthalpy 0.464663 Eh
Thermal correction to Gibbs Free Energy 0.374601 Eh
Sum of electronic and zero-point Energies -1564.088234 Eh
Sum of electronic and thermal Energies -1564.060525 Eh
Sum of electronic and thermal Enthalpies -1564.059581 Eh
Sum of electronic and thermal Free Energies -1564.149643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8999 -3.6670 2.8515 4.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0382 -158.1565 -177.6245 1.2587 -24.4168 9.9444

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