GENERAL INFO

Title: 000260289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159627
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: -1434.23432789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3012 0.3965 1.8865 2.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5572 -162.8854 -143.8623 -7.5079 4.0951 -2.8490

JOB |

Energies

Energy Value Units
SCF Done: -1434.23418223 Eh
Zero-point correction 0.422335 Eh
Thermal correction to Energy 0.446771 Eh
Thermal correction to Enthalpy 0.447715 Eh
Thermal correction to Gibbs Free Energy 0.363603 Eh
Sum of electronic and zero-point Energies -1433.811848 Eh
Sum of electronic and thermal Energies -1433.787411 Eh
Sum of electronic and thermal Enthalpies -1433.786467 Eh
Sum of electronic and thermal Free Energies -1433.870579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2563 1.6531 -1.0480 2.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3246 -143.9543 -162.3964 6.7321 5.1660 -4.2377

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