GENERAL INFO

Title: fluthiacet-methyl_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286475
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClFN3O3S2
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: -2327.37964761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8534 2.6570 0.7213 4.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5790 -183.9424 -164.5384 15.5973 -9.2998 -0.6913

JOB |

Energies

Energy Value Units
SCF Done: -2327.37964761 Eh
Zero-point correction 0.292387 Eh
Thermal correction to Energy 0.316363 Eh
Thermal correction to Enthalpy 0.317307 Eh
Thermal correction to Gibbs Free Energy 0.235264 Eh
Sum of electronic and zero-point Energies -2327.087261 Eh
Sum of electronic and thermal Energies -2327.063285 Eh
Sum of electronic and thermal Enthalpies -2327.062341 Eh
Sum of electronic and thermal Free Energies -2327.144383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8534 2.6570 0.7213 4.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5790 -183.9424 -164.5384 15.5973 -9.2998 -0.6913

JOB |

Energies

Energy Value Units
SCF Done: -2327.37964761 Eh

Energy Value Units
HF -2327.3796476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8534 2.6570 0.7213 4.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5790 -183.9424 -164.5384 15.5973 -9.2998 -0.6913

JOB |

Energies

Energy Value Units
SCF Done: -2327.37964761 Eh

Energy Value Units
HF -2327.3796476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8534 2.6570 0.7213 4.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5790 -183.9424 -164.5384 15.5973 -9.2998 -0.6913

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2327.47312633 Eh

Energy Value Units
HF -2327.4731263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8066 2.7342 0.6980 4.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8216 -182.9971 -163.8584 15.4045 -9.0549 -0.6640

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