GENERAL INFO

Title: 000022579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 8 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: -1728.01102335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4011 0.0222 0.4989 3.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6021 -183.3208 -177.7914 -33.2934 15.1110 -14.1130

JOB |

Energies

Energy Value Units
SCF Done: -1728.01111625 Eh
Zero-point correction 0.331373 Eh
Thermal correction to Energy 0.357828 Eh
Thermal correction to Enthalpy 0.358773 Eh
Thermal correction to Gibbs Free Energy 0.272851 Eh
Sum of electronic and zero-point Energies -1727.679743 Eh
Sum of electronic and thermal Energies -1727.653288 Eh
Sum of electronic and thermal Enthalpies -1727.652344 Eh
Sum of electronic and thermal Free Energies -1727.738265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3976 -0.2481 -0.4570 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0702 -188.2814 -176.9178 29.6101 -17.0389 -12.5270

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