GENERAL INFO

Title: 000191899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 10 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: -2048.93148879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1907 -8.0870 4.1981 9.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5936 -158.2115 -201.2712 22.5580 -26.3691 6.2818

JOB |

Energies

Energy Value Units
SCF Done: -2048.93146301 Eh
Zero-point correction 0.394288 Eh
Thermal correction to Energy 0.426855 Eh
Thermal correction to Enthalpy 0.427799 Eh
Thermal correction to Gibbs Free Energy 0.328162 Eh
Sum of electronic and zero-point Energies -2048.537175 Eh
Sum of electronic and thermal Energies -2048.504608 Eh
Sum of electronic and thermal Enthalpies -2048.503664 Eh
Sum of electronic and thermal Free Energies -2048.603301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5082 8.3038 4.3140 9.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7724 -168.2893 -202.5130 30.5409 25.0127 -11.1508

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