GENERAL INFO

Title: 000097033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1564.50611401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6734 0.9490 1.1427 13.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1648 -161.4857 -174.1970 7.1837 14.5385 -6.3399

JOB |

Energies

Energy Value Units
SCF Done: -1564.50610507 Eh
Zero-point correction 0.435950 Eh
Thermal correction to Energy 0.465281 Eh
Thermal correction to Enthalpy 0.466225 Eh
Thermal correction to Gibbs Free Energy 0.371167 Eh
Sum of electronic and zero-point Energies -1564.070155 Eh
Sum of electronic and thermal Energies -1564.040824 Eh
Sum of electronic and thermal Enthalpies -1564.039880 Eh
Sum of electronic and thermal Free Energies -1564.134938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6792 0.8121 1.1776 13.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2400 -161.3035 -174.3049 6.7124 14.2865 -6.1612

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