GENERAL INFO

Title: 000149774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 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: -1880.74227231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1312 2.0918 -0.0852 6.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3252 -184.6792 -192.6312 -46.4784 15.1231 -12.9003

JOB |

Energies

Energy Value Units
SCF Done: -1880.74221915 Eh
Zero-point correction 0.412700 Eh
Thermal correction to Energy 0.444775 Eh
Thermal correction to Enthalpy 0.445719 Eh
Thermal correction to Gibbs Free Energy 0.345055 Eh
Sum of electronic and zero-point Energies -1880.329519 Eh
Sum of electronic and thermal Energies -1880.297444 Eh
Sum of electronic and thermal Enthalpies -1880.296500 Eh
Sum of electronic and thermal Free Energies -1880.397165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4515 -0.5182 0.3024 6.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3190 -159.8134 -198.5899 29.4165 -7.9260 -8.1037

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