GENERAL INFO

Title: 000285072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O2S
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: -1434.06494394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1760 -2.2714 -4.5487 5.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8144 -143.6684 -163.6718 -17.4385 -11.5020 -9.4310

JOB |

Energies

Energy Value Units
SCF Done: -1434.06474045 Eh
Zero-point correction 0.416797 Eh
Thermal correction to Energy 0.441810 Eh
Thermal correction to Enthalpy 0.442754 Eh
Thermal correction to Gibbs Free Energy 0.357777 Eh
Sum of electronic and zero-point Energies -1433.647943 Eh
Sum of electronic and thermal Energies -1433.622931 Eh
Sum of electronic and thermal Enthalpies -1433.621987 Eh
Sum of electronic and thermal Free Energies -1433.706963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8393 1.6041 -4.9635 5.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8866 -146.0360 -168.3806 -10.1810 13.8093 7.3412

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