GENERAL INFO

Title: 000047308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -1578.63728302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5893 3.1823 -3.4612 6.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5919 -183.2640 -152.3675 -9.5444 -7.5924 -12.2443

JOB |

Energies

Energy Value Units
SCF Done: -1578.63732790 Eh
Zero-point correction 0.326256 Eh
Thermal correction to Energy 0.351850 Eh
Thermal correction to Enthalpy 0.352794 Eh
Thermal correction to Gibbs Free Energy 0.267459 Eh
Sum of electronic and zero-point Energies -1578.311071 Eh
Sum of electronic and thermal Energies -1578.285478 Eh
Sum of electronic and thermal Enthalpies -1578.284534 Eh
Sum of electronic and thermal Free Energies -1578.369869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8773 3.7011 2.3848 6.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2527 -178.2663 -153.8187 11.5108 -9.8855 14.7439

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