GENERAL INFO

Title: 000265219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O4S2
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: -2057.13106703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 -5.1736 -0.0223 5.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7751 -186.1449 -208.0113 -0.0799 -16.8493 0.1430

JOB |

Energies

Energy Value Units
SCF Done: -2057.13101945 Eh
Zero-point correction 0.409552 Eh
Thermal correction to Energy 0.440883 Eh
Thermal correction to Enthalpy 0.441827 Eh
Thermal correction to Gibbs Free Energy 0.344380 Eh
Sum of electronic and zero-point Energies -2056.721468 Eh
Sum of electronic and thermal Energies -2056.690137 Eh
Sum of electronic and thermal Enthalpies -2056.689193 Eh
Sum of electronic and thermal Free Energies -2056.786639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 5.1740 -0.0185 5.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7956 -188.3050 -205.9920 0.0630 22.0089 -0.0436

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