GENERAL INFO

Title: 000010180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1357.96091551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5784 0.4461 0.2223 0.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2181 -139.4454 -155.1618 0.4371 1.4702 -2.6924

JOB |

Energies

Energy Value Units
SCF Done: -1357.96087181 Eh
Zero-point correction 0.394426 Eh
Thermal correction to Energy 0.418216 Eh
Thermal correction to Enthalpy 0.419160 Eh
Thermal correction to Gibbs Free Energy 0.338788 Eh
Sum of electronic and zero-point Energies -1357.566445 Eh
Sum of electronic and thermal Energies -1357.542656 Eh
Sum of electronic and thermal Enthalpies -1357.541712 Eh
Sum of electronic and thermal Free Energies -1357.622084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5502 0.4411 -0.2929 0.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4143 -138.9756 -155.5748 -0.9089 1.8187 0.1312

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