GENERAL INFO

Title: 000093771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 12 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: -1951.21622881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -4.6026 -0.0138 4.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0328 -152.8985 -185.9523 0.0046 13.4815 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1951.21622305 Eh
Zero-point correction 0.309435 Eh
Thermal correction to Energy 0.339911 Eh
Thermal correction to Enthalpy 0.340855 Eh
Thermal correction to Gibbs Free Energy 0.237535 Eh
Sum of electronic and zero-point Energies -1950.906788 Eh
Sum of electronic and thermal Energies -1950.876312 Eh
Sum of electronic and thermal Enthalpies -1950.875368 Eh
Sum of electronic and thermal Free Energies -1950.978688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -4.6026 -0.0164 4.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6946 -153.4582 -186.2904 0.0123 12.3790 0.0130

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