GENERAL INFO

Title: 000254345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O5S
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: -1621.47695023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5879 -3.8297 4.4899 8.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4764 -182.0744 -168.5865 6.4736 -5.9449 -8.3293

JOB |

Energies

Energy Value Units
SCF Done: -1621.47686513 Eh
Zero-point correction 0.339939 Eh
Thermal correction to Energy 0.366271 Eh
Thermal correction to Enthalpy 0.367215 Eh
Thermal correction to Gibbs Free Energy 0.279111 Eh
Sum of electronic and zero-point Energies -1621.136926 Eh
Sum of electronic and thermal Energies -1621.110595 Eh
Sum of electronic and thermal Enthalpies -1621.109650 Eh
Sum of electronic and thermal Free Energies -1621.197754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5923 -5.2331 -2.7163 8.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9348 -171.8603 -175.7717 -8.8572 0.4487 12.0632

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