GENERAL INFO

Title: 000250568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O4S2
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: -2016.70273578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3104 5.2305 -4.3675 8.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4371 -191.5058 -173.4268 4.0893 -15.8437 -6.9595

JOB |

Energies

Energy Value Units
SCF Done: -2016.70270968 Eh
Zero-point correction 0.363324 Eh
Thermal correction to Energy 0.390835 Eh
Thermal correction to Enthalpy 0.391779 Eh
Thermal correction to Gibbs Free Energy 0.303614 Eh
Sum of electronic and zero-point Energies -2016.339386 Eh
Sum of electronic and thermal Energies -2016.311875 Eh
Sum of electronic and thermal Enthalpies -2016.310931 Eh
Sum of electronic and thermal Free Energies -2016.399096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5973 7.1224 1.1629 8.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2828 -181.7178 -181.3996 -7.5990 -13.9846 10.9289

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