GENERAL INFO

Title: captafol_trans_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400572
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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: -2830.96933957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6323 0.7053 1.4875 4.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8741 -149.1631 -138.1935 -5.7832 -5.0077 -5.1740

JOB |

Energies

Energy Value Units
SCF Done: -2830.96933957 Eh
Zero-point correction 0.180059 Eh
Thermal correction to Energy 0.197916 Eh
Thermal correction to Enthalpy 0.198860 Eh
Thermal correction to Gibbs Free Energy 0.131589 Eh
Sum of electronic and zero-point Energies -2830.789280 Eh
Sum of electronic and thermal Energies -2830.771424 Eh
Sum of electronic and thermal Enthalpies -2830.770479 Eh
Sum of electronic and thermal Free Energies -2830.837750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6323 0.7053 1.4875 4.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8741 -149.1631 -138.1935 -5.7832 -5.0077 -5.1740

JOB |

Energies

Energy Value Units
SCF Done: -2830.96933957 Eh

Energy Value Units
HF -2830.9693396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6323 0.7053 1.4875 4.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8741 -149.1631 -138.1935 -5.7832 -5.0077 -5.1740

JOB |

Energies

Energy Value Units
SCF Done: -2830.96933957 Eh

Energy Value Units
HF -2830.9693396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6323 0.7053 1.4875 4.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8741 -149.1631 -138.1935 -5.7832 -5.0077 -5.1740

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2831.03655572 Eh

Energy Value Units
HF -2831.0365557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4833 0.7001 1.4592 4.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1256 -148.2055 -137.5138 -5.7339 -4.9126 -5.1371

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