GENERAL INFO

Title: 000152888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 4 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: -1506.08979068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1245 1.0243 0.1724 1.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7976 -147.1652 -145.4891 11.1624 -12.1268 1.6979

JOB |

Energies

Energy Value Units
SCF Done: -1506.08978254 Eh
Zero-point correction 0.375895 Eh
Thermal correction to Energy 0.400107 Eh
Thermal correction to Enthalpy 0.401051 Eh
Thermal correction to Gibbs Free Energy 0.319859 Eh
Sum of electronic and zero-point Energies -1505.713887 Eh
Sum of electronic and thermal Energies -1505.689675 Eh
Sum of electronic and thermal Enthalpies -1505.688731 Eh
Sum of electronic and thermal Free Energies -1505.769924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5179 -0.8926 -0.1734 1.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9687 -161.9767 -144.7464 -23.2807 9.2874 5.3384

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