GENERAL INFO

Title: 000149568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 3 O 6 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: -1940.99775152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1299 -1.1522 2.2189 5.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.8388 -191.4723 -177.8402 -3.4309 21.2472 -3.9815

JOB |

Energies

Energy Value Units
SCF Done: -1940.99767476 Eh
Zero-point correction 0.450143 Eh
Thermal correction to Energy 0.483869 Eh
Thermal correction to Enthalpy 0.484814 Eh
Thermal correction to Gibbs Free Energy 0.379830 Eh
Sum of electronic and zero-point Energies -1940.547532 Eh
Sum of electronic and thermal Energies -1940.513805 Eh
Sum of electronic and thermal Enthalpies -1940.512861 Eh
Sum of electronic and thermal Free Energies -1940.617845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1818 0.5283 -2.3308 5.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.0998 -191.2275 -179.7183 2.1132 23.6273 -5.4270

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