GENERAL INFO

Title: methiozolin_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375303
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: -1461.40922979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3392 -2.3761 -1.0199 3.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9438 -147.5426 -145.4143 -4.6942 1.6181 -6.9419

JOB |

Energies

Energy Value Units
SCF Done: -1461.40922979 Eh
Zero-point correction 0.309047 Eh
Thermal correction to Energy 0.330140 Eh
Thermal correction to Enthalpy 0.331084 Eh
Thermal correction to Gibbs Free Energy 0.258082 Eh
Sum of electronic and zero-point Energies -1461.100183 Eh
Sum of electronic and thermal Energies -1461.079090 Eh
Sum of electronic and thermal Enthalpies -1461.078145 Eh
Sum of electronic and thermal Free Energies -1461.151148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3392 -2.3761 -1.0199 3.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9437 -147.5426 -145.4143 -4.6942 1.6181 -6.9419

JOB |

Energies

Energy Value Units
SCF Done: -1461.40922979 Eh

Energy Value Units
HF -1461.4092298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3392 -2.3761 -1.0199 3.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9438 -147.5426 -145.4143 -4.6942 1.6181 -6.9419

JOB |

Energies

Energy Value Units
SCF Done: -1461.40922979 Eh

Energy Value Units
HF -1461.4092298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3392 -2.3761 -1.0199 3.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9438 -147.5426 -145.4143 -4.6942 1.6181 -6.9419

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1461.49025735 Eh

Energy Value Units
HF -1461.4902574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1764 -2.2612 -0.9893 3.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7975 -146.8930 -144.6281 -4.5000 1.6487 -6.6309

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