GENERAL INFO

Title: 000103268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 10 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: -2804.08084282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7088 -1.2617 4.9991 6.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6437 -209.3702 -236.1798 33.6627 -17.0673 7.7507

JOB |

Energies

Energy Value Units
SCF Done: -2804.08075450 Eh
Zero-point correction 0.336789 Eh
Thermal correction to Energy 0.373487 Eh
Thermal correction to Enthalpy 0.374431 Eh
Thermal correction to Gibbs Free Energy 0.261015 Eh
Sum of electronic and zero-point Energies -2803.743966 Eh
Sum of electronic and thermal Energies -2803.707267 Eh
Sum of electronic and thermal Enthalpies -2803.706323 Eh
Sum of electronic and thermal Free Energies -2803.819740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5439 2.3350 -4.7248 6.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9107 -209.4306 -230.3182 -34.5329 11.7011 10.3356

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