GENERAL INFO

Title: 000112511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1543.95889285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1184 1.8979 1.3181 13.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2850 -157.5841 -165.4740 2.6227 -15.1431 -1.2574

JOB |

Energies

Energy Value Units
SCF Done: -1543.95887462 Eh
Zero-point correction 0.372733 Eh
Thermal correction to Energy 0.399341 Eh
Thermal correction to Enthalpy 0.400285 Eh
Thermal correction to Gibbs Free Energy 0.314997 Eh
Sum of electronic and zero-point Energies -1543.586141 Eh
Sum of electronic and thermal Energies -1543.559534 Eh
Sum of electronic and thermal Enthalpies -1543.558589 Eh
Sum of electronic and thermal Free Energies -1543.643878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0812 2.1179 1.3536 13.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6604 -157.3226 -165.5489 3.7141 -14.9205 -1.3552

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