GENERAL INFO

Title: 000079751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 8 S 3
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: -2524.83284688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1321 -4.9202 -0.1659 4.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8671 -228.1137 -175.2233 1.0325 -40.3775 -1.3914

JOB |

Energies

Energy Value Units
SCF Done: -2524.83284487 Eh
Zero-point correction 0.350271 Eh
Thermal correction to Energy 0.382818 Eh
Thermal correction to Enthalpy 0.383762 Eh
Thermal correction to Gibbs Free Energy 0.277888 Eh
Sum of electronic and zero-point Energies -2524.482573 Eh
Sum of electronic and thermal Energies -2524.450027 Eh
Sum of electronic and thermal Enthalpies -2524.449082 Eh
Sum of electronic and thermal Free Energies -2524.554956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1347 -4.9141 0.2944 4.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7461 -228.2124 -175.4463 -2.0843 -40.3668 2.7578

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