GENERAL INFO

Title: 000037386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26528
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: -1505.93765981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5572 -4.1026 -3.0369 7.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8345 -150.6109 -147.8306 3.8336 11.1618 -9.9556

JOB |

Energies

Energy Value Units
SCF Done: -1505.93762721 Eh
Zero-point correction 0.370190 Eh
Thermal correction to Energy 0.396355 Eh
Thermal correction to Enthalpy 0.397300 Eh
Thermal correction to Gibbs Free Energy 0.311986 Eh
Sum of electronic and zero-point Energies -1505.567437 Eh
Sum of electronic and thermal Energies -1505.541272 Eh
Sum of electronic and thermal Enthalpies -1505.540328 Eh
Sum of electronic and thermal Free Energies -1505.625641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0406 3.1042 -3.2873 7.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5853 -148.9252 -149.5012 0.2426 -12.7843 8.4853

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