GENERAL INFO

Title: 000152554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98672
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: -2235.47947932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7430 0.6109 1.2486 3.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9155 -180.0157 -187.2452 -12.9246 22.0720 3.0072

JOB |

Energies

Energy Value Units
SCF Done: -2235.47952089 Eh
Zero-point correction 0.285592 Eh
Thermal correction to Energy 0.314587 Eh
Thermal correction to Enthalpy 0.315531 Eh
Thermal correction to Gibbs Free Energy 0.221090 Eh
Sum of electronic and zero-point Energies -2235.193929 Eh
Sum of electronic and thermal Energies -2235.164934 Eh
Sum of electronic and thermal Enthalpies -2235.163990 Eh
Sum of electronic and thermal Free Energies -2235.258431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9118 0.8000 0.5861 3.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9343 -179.9959 -190.7696 4.9897 26.0340 -5.5669

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