GENERAL INFO

Title: 000294065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O4S
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: -1582.23443724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9385 2.5952 2.0381 4.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4145 -163.9528 -165.6762 12.0923 -2.6448 2.7235

JOB |

Energies

Energy Value Units
SCF Done: -1582.23438719 Eh
Zero-point correction 0.385311 Eh
Thermal correction to Energy 0.412262 Eh
Thermal correction to Enthalpy 0.413206 Eh
Thermal correction to Gibbs Free Energy 0.322182 Eh
Sum of electronic and zero-point Energies -1581.849077 Eh
Sum of electronic and thermal Energies -1581.822125 Eh
Sum of electronic and thermal Enthalpies -1581.821181 Eh
Sum of electronic and thermal Free Energies -1581.912205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9813 -0.4519 -1.8631 4.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3950 -158.4514 -166.6072 16.1053 0.9742 -3.8721

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