GENERAL INFO

Title: 000257721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2S2
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: -1633.67500185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4000 -0.6516 2.5226 3.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2784 -140.2280 -135.7999 21.9945 -9.8942 4.4065

JOB |

Energies

Energy Value Units
SCF Done: -1633.67499159 Eh
Zero-point correction 0.240988 Eh
Thermal correction to Energy 0.259129 Eh
Thermal correction to Enthalpy 0.260073 Eh
Thermal correction to Gibbs Free Energy 0.192236 Eh
Sum of electronic and zero-point Energies -1633.434003 Eh
Sum of electronic and thermal Energies -1633.415863 Eh
Sum of electronic and thermal Enthalpies -1633.414918 Eh
Sum of electronic and thermal Free Energies -1633.482755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2375 1.7500 2.1160 3.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0631 -135.3439 -132.3463 23.9318 2.8967 -1.6764

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