GENERAL INFO

Title: 000076648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 3 S 2
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: -1823.98816309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7549 -0.2216 0.3228 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9463 -145.8487 -171.3467 -34.4357 0.1323 1.6977

JOB |

Energies

Energy Value Units
SCF Done: -1823.98816544 Eh
Zero-point correction 0.276872 Eh
Thermal correction to Energy 0.300214 Eh
Thermal correction to Enthalpy 0.301158 Eh
Thermal correction to Gibbs Free Energy 0.222603 Eh
Sum of electronic and zero-point Energies -1823.711293 Eh
Sum of electronic and thermal Energies -1823.687951 Eh
Sum of electronic and thermal Enthalpies -1823.687007 Eh
Sum of electronic and thermal Free Energies -1823.765563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7597 0.0872 0.3463 2.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0113 -142.6170 -171.4510 -33.3582 -0.9497 -1.1105

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