GENERAL INFO

Title: /TTF cat_TTF-OH2-CN2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521656
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sarfraz, Iqra
Formula: C8H2N2O2S4
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: -2157.24541751 Eh

Spin

S^2

S**2 before annihilation = 0.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1541 -0.0001 -0.0330 10.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5032 -95.5252 -115.9136 -0.0008 -0.1494 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -2157.24541751 Eh
Zero-point correction 0.089539 Eh
Thermal correction to Energy 0.105995 Eh
Thermal correction to Enthalpy 0.106939 Eh
Thermal correction to Gibbs Free Energy 0.042537 Eh
Sum of electronic and zero-point Energies -2157.155879 Eh
Sum of electronic and thermal Energies -2157.139423 Eh
Sum of electronic and thermal Enthalpies -2157.138479 Eh
Sum of electronic and thermal Free Energies -2157.202881 Eh

Spin

S^2

S**2 before annihilation = 0.7683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1541 -0.0001 -0.0330 10.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5032 -95.5252 -115.9136 -0.0008 -0.1493 0.0024

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