GENERAL INFO

Title: 000278250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O5S
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: -1770.19170585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4739 -2.9696 6.4470 7.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7769 -185.2267 -202.9625 13.1249 35.7032 4.7203

JOB |

Energies

Energy Value Units
SCF Done: -1770.19158538 Eh
Zero-point correction 0.379836 Eh
Thermal correction to Energy 0.408072 Eh
Thermal correction to Enthalpy 0.409016 Eh
Thermal correction to Gibbs Free Energy 0.318653 Eh
Sum of electronic and zero-point Energies -1769.811749 Eh
Sum of electronic and thermal Energies -1769.783513 Eh
Sum of electronic and thermal Enthalpies -1769.782569 Eh
Sum of electronic and thermal Free Energies -1769.872932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7159 -3.6823 -6.0439 7.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5777 -186.6346 -199.7170 -9.5411 35.3674 -4.3909

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