GENERAL INFO

Title: 000162631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 O 5 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: -1866.06772752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1339 4.3786 -1.5033 9.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6776 -201.6843 -203.0300 14.1617 18.8939 -2.2028

JOB |

Energies

Energy Value Units
SCF Done: -1866.06766227 Eh
Zero-point correction 0.450997 Eh
Thermal correction to Energy 0.481543 Eh
Thermal correction to Enthalpy 0.482487 Eh
Thermal correction to Gibbs Free Energy 0.383229 Eh
Sum of electronic and zero-point Energies -1865.616665 Eh
Sum of electronic and thermal Energies -1865.586119 Eh
Sum of electronic and thermal Enthalpies -1865.585175 Eh
Sum of electronic and thermal Free Energies -1865.684433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9524 4.0861 2.7654 9.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5749 -203.8566 -200.8757 -16.8028 16.0430 2.6044

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