GENERAL INFO

Title: 000256567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162595
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: -1433.05926138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5257 -3.9478 -0.4890 4.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6782 -153.4693 -151.2982 7.3257 4.6207 -6.2451

JOB |

Energies

Energy Value Units
SCF Done: -1433.05927786 Eh
Zero-point correction 0.400024 Eh
Thermal correction to Energy 0.424645 Eh
Thermal correction to Enthalpy 0.425589 Eh
Thermal correction to Gibbs Free Energy 0.343061 Eh
Sum of electronic and zero-point Energies -1432.659254 Eh
Sum of electronic and thermal Energies -1432.634633 Eh
Sum of electronic and thermal Enthalpies -1432.633689 Eh
Sum of electronic and thermal Free Energies -1432.716217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 3.8125 1.0413 4.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1274 -150.6520 -153.4003 -5.6598 -5.5903 -6.4164

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