GENERAL INFO

Title: 000057038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 3 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: -1625.97807086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9944 -3.4019 1.9430 10.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9491 -181.3169 -172.3867 6.0156 2.8530 -1.9049

JOB |

Energies

Energy Value Units
SCF Done: -1625.97799586 Eh
Zero-point correction 0.488210 Eh
Thermal correction to Energy 0.516499 Eh
Thermal correction to Enthalpy 0.517444 Eh
Thermal correction to Gibbs Free Energy 0.429711 Eh
Sum of electronic and zero-point Energies -1625.489786 Eh
Sum of electronic and thermal Energies -1625.461497 Eh
Sum of electronic and thermal Enthalpies -1625.460552 Eh
Sum of electronic and thermal Free Energies -1625.548285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9107 3.8298 1.5382 10.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7232 -180.5341 -172.9971 6.4097 -2.9724 3.0664

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