GENERAL INFO

Title: 000067254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 9 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: -2390.09093437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1554 -3.0515 -0.0429 4.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4710 -207.4451 -222.3370 -6.3295 -31.7120 -0.3388

JOB |

Energies

Energy Value Units
SCF Done: -2390.09093441 Eh
Zero-point correction 0.339408 Eh
Thermal correction to Energy 0.372226 Eh
Thermal correction to Enthalpy 0.373170 Eh
Thermal correction to Gibbs Free Energy 0.272257 Eh
Sum of electronic and zero-point Energies -2389.751526 Eh
Sum of electronic and thermal Energies -2389.718708 Eh
Sum of electronic and thermal Enthalpies -2389.717764 Eh
Sum of electronic and thermal Free Energies -2389.818678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1548 3.0524 -0.0124 4.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.1563 -206.2372 -222.7004 -7.0376 32.0532 0.4477

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