GENERAL INFO

Title: 000284497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O6S2
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: -1933.78805815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1185 -4.1106 3.3374 5.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3918 -156.2415 -166.4544 22.5601 -12.5408 3.1906

JOB |

Energies

Energy Value Units
SCF Done: -1933.78804280 Eh
Zero-point correction 0.248936 Eh
Thermal correction to Energy 0.272296 Eh
Thermal correction to Enthalpy 0.273240 Eh
Thermal correction to Gibbs Free Energy 0.192875 Eh
Sum of electronic and zero-point Energies -1933.539107 Eh
Sum of electronic and thermal Energies -1933.515747 Eh
Sum of electronic and thermal Enthalpies -1933.514803 Eh
Sum of electronic and thermal Free Energies -1933.595168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0448 4.3057 -3.0837 5.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0164 -153.7173 -165.3623 -20.4420 10.4484 2.3908

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