GENERAL INFO

Title: methiozolin_CONF75_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375301
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17F2NO2S
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: -1461.40922976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3376 -2.3754 -1.0209 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9442 -147.5316 -145.4214 -4.6994 1.6201 -6.9455

JOB |

Energies

Energy Value Units
SCF Done: -1461.40922976 Eh
Zero-point correction 0.309047 Eh
Thermal correction to Energy 0.330141 Eh
Thermal correction to Enthalpy 0.331086 Eh
Thermal correction to Gibbs Free Energy 0.258072 Eh
Sum of electronic and zero-point Energies -1461.100183 Eh
Sum of electronic and thermal Energies -1461.079088 Eh
Sum of electronic and thermal Enthalpies -1461.078144 Eh
Sum of electronic and thermal Free Energies -1461.151158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3376 -2.3754 -1.0209 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9442 -147.5316 -145.4214 -4.6994 1.6201 -6.9455

JOB |

Energies

Energy Value Units
SCF Done: -1461.40922976 Eh

Energy Value Units
HF -1461.4092298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3376 -2.3754 -1.0209 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9442 -147.5316 -145.4214 -4.6994 1.6201 -6.9455

JOB |

Energies

Energy Value Units
SCF Done: -1461.40922976 Eh

Energy Value Units
HF -1461.4092298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3376 -2.3754 -1.0209 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9442 -147.5316 -145.4214 -4.6994 1.6201 -6.9455

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1461.49025889 Eh

Energy Value Units
HF -1461.4902589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1749 -2.2605 -0.9903 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7981 -146.8825 -144.6349 -4.5051 1.6505 -6.6345

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