GENERAL INFO

Title: 000277274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O5S
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: -1691.69939141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5402 -3.7978 -1.4492 6.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1120 -150.0320 -181.7342 -14.2287 -14.5620 -2.4585

JOB |

Energies

Energy Value Units
SCF Done: -1691.69934766 Eh
Zero-point correction 0.326330 Eh
Thermal correction to Energy 0.351661 Eh
Thermal correction to Enthalpy 0.352606 Eh
Thermal correction to Gibbs Free Energy 0.269884 Eh
Sum of electronic and zero-point Energies -1691.373018 Eh
Sum of electronic and thermal Energies -1691.347686 Eh
Sum of electronic and thermal Enthalpies -1691.346742 Eh
Sum of electronic and thermal Free Energies -1691.429464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6288 3.5954 -1.6145 6.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9060 -149.5960 -182.0813 -10.9171 14.6568 1.1154

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