GENERAL INFO

Title: 000210365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 3 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: -1851.98128685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7945 0.4229 0.0747 4.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2498 -161.2177 -170.0526 6.6348 -3.3403 -7.7374

JOB |

Energies

Energy Value Units
SCF Done: -1851.98129474 Eh
Zero-point correction 0.407801 Eh
Thermal correction to Energy 0.434566 Eh
Thermal correction to Enthalpy 0.435510 Eh
Thermal correction to Gibbs Free Energy 0.345748 Eh
Sum of electronic and zero-point Energies -1851.573493 Eh
Sum of electronic and thermal Energies -1851.546729 Eh
Sum of electronic and thermal Enthalpies -1851.545785 Eh
Sum of electronic and thermal Free Energies -1851.635546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7915 0.3546 0.3061 4.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5056 -157.4935 -173.9656 8.2007 -2.4071 -3.3251

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