GENERAL INFO

Title: /benzene-TTF dicat_Bz-TTF-OH2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521769
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C12H8O2S4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2203.51200248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7287 1.6804 -0.9940 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
95.4033 -99.0651 -126.5454 -9.8301 6.4482 -5.7759

JOB |

Energies

Energy Value Units
SCF Done: -2203.51200248 Eh
Zero-point correction 0.175563 Eh
Thermal correction to Energy 0.191875 Eh
Thermal correction to Enthalpy 0.192819 Eh
Thermal correction to Gibbs Free Energy 0.129231 Eh
Sum of electronic and zero-point Energies -2203.336439 Eh
Sum of electronic and thermal Energies -2203.320127 Eh
Sum of electronic and thermal Enthalpies -2203.319183 Eh
Sum of electronic and thermal Free Energies -2203.382771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7287 1.6804 -0.9940 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
95.4034 -99.0651 -126.5454 -9.8301 6.4482 -5.7759

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