GENERAL INFO

Title: 000161681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 4 S 2
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: -2020.46045821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4039 -3.4319 -1.3782 5.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7594 -190.9681 -183.4588 30.4673 15.3154 2.8299

JOB |

Energies

Energy Value Units
SCF Done: -2020.46045228 Eh
Zero-point correction 0.432904 Eh
Thermal correction to Energy 0.463436 Eh
Thermal correction to Enthalpy 0.464380 Eh
Thermal correction to Gibbs Free Energy 0.366974 Eh
Sum of electronic and zero-point Energies -2020.027548 Eh
Sum of electronic and thermal Energies -2019.997017 Eh
Sum of electronic and thermal Enthalpies -2019.996072 Eh
Sum of electronic and thermal Free Energies -2020.093478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4751 3.1869 1.6970 5.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8797 -187.3548 -184.2614 -27.9213 -16.5588 2.5376

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