GENERAL INFO

Title: 000282272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O7S
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: -1959.71177894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9964 -3.0665 8.5617 9.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2243 -212.6321 -211.4548 -13.1273 -50.6722 3.5109

JOB |

Energies

Energy Value Units
SCF Done: -1959.71180283 Eh
Zero-point correction 0.418119 Eh
Thermal correction to Energy 0.448905 Eh
Thermal correction to Enthalpy 0.449849 Eh
Thermal correction to Gibbs Free Energy 0.354074 Eh
Sum of electronic and zero-point Energies -1959.293683 Eh
Sum of electronic and thermal Energies -1959.262898 Eh
Sum of electronic and thermal Enthalpies -1959.261954 Eh
Sum of electronic and thermal Free Energies -1959.357729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7813 -3.4376 -8.5177 9.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3986 -213.0656 -213.2503 11.6832 -47.2589 -1.2750

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