GENERAL INFO

Title: 000011061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1 S 1
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: -1303.84294122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 -0.9415 -0.6679 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7744 -140.7630 -136.6972 -6.0311 -1.3678 2.3338

JOB |

Energies

Energy Value Units
SCF Done: -1303.84286125 Eh
Zero-point correction 0.399336 Eh
Thermal correction to Energy 0.422380 Eh
Thermal correction to Enthalpy 0.423324 Eh
Thermal correction to Gibbs Free Energy 0.343314 Eh
Sum of electronic and zero-point Energies -1303.443525 Eh
Sum of electronic and thermal Energies -1303.420482 Eh
Sum of electronic and thermal Enthalpies -1303.419538 Eh
Sum of electronic and thermal Free Energies -1303.499547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1388 1.1350 -0.1695 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8185 -139.6845 -139.5115 -4.9560 -0.9769 -3.1618

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