GENERAL INFO

Title: 000152555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -2235.44205705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8879 -5.7005 4.3747 8.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9289 -155.0403 -182.8062 -1.4116 -26.5675 3.4287

JOB |

Energies

Energy Value Units
SCF Done: -2235.44204425 Eh
Zero-point correction 0.284523 Eh
Thermal correction to Energy 0.312786 Eh
Thermal correction to Enthalpy 0.313730 Eh
Thermal correction to Gibbs Free Energy 0.221768 Eh
Sum of electronic and zero-point Energies -2235.157521 Eh
Sum of electronic and thermal Energies -2235.129258 Eh
Sum of electronic and thermal Enthalpies -2235.128314 Eh
Sum of electronic and thermal Free Energies -2235.220276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9159 -4.8813 4.0861 8.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3280 -154.4435 -186.8344 5.3539 -30.5809 4.4967

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