GENERAL INFO

Title: 000111631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 10 S 2
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: -2220.82907532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8214 3.9526 0.0669 4.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2943 -173.4946 -191.5790 25.3925 -8.6620 6.7741

JOB |

Energies

Energy Value Units
SCF Done: -2220.82905726 Eh
Zero-point correction 0.317733 Eh
Thermal correction to Energy 0.347313 Eh
Thermal correction to Enthalpy 0.348257 Eh
Thermal correction to Gibbs Free Energy 0.254490 Eh
Sum of electronic and zero-point Energies -2220.511324 Eh
Sum of electronic and thermal Energies -2220.481744 Eh
Sum of electronic and thermal Enthalpies -2220.480800 Eh
Sum of electronic and thermal Free Energies -2220.574567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8941 3.9115 -0.2413 4.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0724 -174.8515 -191.1836 -27.1338 -8.1129 -7.5029

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