GENERAL INFO

Title: 000146836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1961.28280529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4110 2.5674 8.3381 9.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8058 -169.9942 -166.9772 6.0818 28.5632 6.4150

JOB |

Energies

Energy Value Units
SCF Done: -1961.28279524 Eh
Zero-point correction 0.420411 Eh
Thermal correction to Energy 0.447793 Eh
Thermal correction to Enthalpy 0.448737 Eh
Thermal correction to Gibbs Free Energy 0.358719 Eh
Sum of electronic and zero-point Energies -1960.862384 Eh
Sum of electronic and thermal Energies -1960.835003 Eh
Sum of electronic and thermal Enthalpies -1960.834058 Eh
Sum of electronic and thermal Free Energies -1960.924077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3479 0.0907 -7.3028 9.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5321 -172.9065 -184.2856 4.0973 20.0380 10.2907

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