GENERAL INFO

Title: 000089203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58303
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: -1357.89106758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7287 -0.2581 -0.1607 1.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1120 -151.0988 -145.3629 -9.3406 5.4175 -3.9945

JOB |

Energies

Energy Value Units
SCF Done: -1357.89105077 Eh
Zero-point correction 0.396721 Eh
Thermal correction to Energy 0.418809 Eh
Thermal correction to Enthalpy 0.419753 Eh
Thermal correction to Gibbs Free Energy 0.344536 Eh
Sum of electronic and zero-point Energies -1357.494330 Eh
Sum of electronic and thermal Energies -1357.472242 Eh
Sum of electronic and thermal Enthalpies -1357.471298 Eh
Sum of electronic and thermal Free Energies -1357.546515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7435 -0.1600 0.1316 1.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6858 -154.0462 -144.8394 1.1975 -6.6831 -2.2066

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