GENERAL INFO

Title: 000256566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2S
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: -1433.05147422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 -3.9309 -0.6515 4.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6911 -164.2374 -154.3036 -15.5900 10.4086 -5.0668

JOB |

Energies

Energy Value Units
SCF Done: -1433.05143502 Eh
Zero-point correction 0.399066 Eh
Thermal correction to Energy 0.424188 Eh
Thermal correction to Enthalpy 0.425132 Eh
Thermal correction to Gibbs Free Energy 0.340068 Eh
Sum of electronic and zero-point Energies -1432.652369 Eh
Sum of electronic and thermal Energies -1432.627247 Eh
Sum of electronic and thermal Enthalpies -1432.626303 Eh
Sum of electronic and thermal Free Energies -1432.711367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3372 -3.0894 2.5244 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7274 -156.1551 -161.4509 18.0218 2.1316 7.1275

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