GENERAL INFO

Title: /TTF dicat_TTF-OH-CN-cis_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521672
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C7H3NOS4
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: -1989.58745618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5499 1.5319 0.9311 5.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0367 -69.1131 -93.3017 -18.4202 -3.0283 -2.3653

JOB |

Energies

Energy Value Units
SCF Done: -1989.58745618 Eh
Zero-point correction 0.087770 Eh
Thermal correction to Energy 0.099919 Eh
Thermal correction to Enthalpy 0.100863 Eh
Thermal correction to Gibbs Free Energy 0.047461 Eh
Sum of electronic and zero-point Energies -1989.499686 Eh
Sum of electronic and thermal Energies -1989.487537 Eh
Sum of electronic and thermal Enthalpies -1989.486593 Eh
Sum of electronic and thermal Free Energies -1989.539995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5499 1.5319 0.9311 5.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0366 -69.1131 -93.3017 -18.4202 -3.0283 -2.3653

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