GENERAL INFO

Title: /TTF cat_TTF-OH-CN-cis_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521660
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1990.00260604 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8818 1.2439 -0.0011 5.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4176 -80.1395 -101.3522 -18.4234 -0.0061 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1990.00260604 Eh
Zero-point correction 0.087036 Eh
Thermal correction to Energy 0.099772 Eh
Thermal correction to Enthalpy 0.100716 Eh
Thermal correction to Gibbs Free Energy 0.045475 Eh
Sum of electronic and zero-point Energies -1989.915570 Eh
Sum of electronic and thermal Energies -1989.902834 Eh
Sum of electronic and thermal Enthalpies -1989.901890 Eh
Sum of electronic and thermal Free Energies -1989.957131 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8818 1.2439 -0.0011 5.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4176 -80.1395 -101.3522 -18.4234 -0.0061 0.0027

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