GENERAL INFO

Title: 000279375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO4S2
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: -1961.78992268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5955 1.3452 -2.3493 3.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7562 -157.7308 -176.4422 -13.9034 2.5262 -0.4569

JOB |

Energies

Energy Value Units
SCF Done: -1961.78987412 Eh
Zero-point correction 0.353890 Eh
Thermal correction to Energy 0.380492 Eh
Thermal correction to Enthalpy 0.381436 Eh
Thermal correction to Gibbs Free Energy 0.291121 Eh
Sum of electronic and zero-point Energies -1961.435984 Eh
Sum of electronic and thermal Energies -1961.409382 Eh
Sum of electronic and thermal Enthalpies -1961.408438 Eh
Sum of electronic and thermal Free Energies -1961.498754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4619 -2.2355 -2.1608 3.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4975 -175.4142 -175.4135 -9.2629 -0.3858 -1.2083

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