GENERAL INFO

Title: 000291497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O4S2
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: -2094.00165362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4960 6.6803 1.9281 8.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9218 -183.5489 -200.4944 8.3423 -1.3059 -12.3248

JOB |

Energies

Energy Value Units
SCF Done: -2094.00163123 Eh
Zero-point correction 0.396090 Eh
Thermal correction to Energy 0.426747 Eh
Thermal correction to Enthalpy 0.427691 Eh
Thermal correction to Gibbs Free Energy 0.329774 Eh
Sum of electronic and zero-point Energies -2093.605541 Eh
Sum of electronic and thermal Energies -2093.574885 Eh
Sum of electronic and thermal Enthalpies -2093.573941 Eh
Sum of electronic and thermal Free Energies -2093.671857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6139 4.9925 4.7023 8.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4853 -175.5758 -206.1947 5.7609 1.2290 -1.1124

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