GENERAL INFO

Title: 000272330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2S2
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: -1749.99393079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7369 0.2895 4.0761 4.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6053 -134.7836 -165.4445 -11.6187 -14.0401 -0.0394

JOB |

Energies

Energy Value Units
SCF Done: -1749.99392041 Eh
Zero-point correction 0.294118 Eh
Thermal correction to Energy 0.317440 Eh
Thermal correction to Enthalpy 0.318384 Eh
Thermal correction to Gibbs Free Energy 0.235599 Eh
Sum of electronic and zero-point Energies -1749.699803 Eh
Sum of electronic and thermal Energies -1749.676480 Eh
Sum of electronic and thermal Enthalpies -1749.675536 Eh
Sum of electronic and thermal Free Energies -1749.758321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1578 1.4388 -3.7199 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3165 -139.0100 -168.5638 -4.0778 7.8245 5.2293

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