GENERAL INFO

Title: topramezone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377496
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17N3O5S
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: -1558.76710069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0878 1.4777 0.6243 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1725 -156.6935 -162.5386 7.1700 1.9189 -9.2253

JOB |

Energies

Energy Value Units
SCF Done: -1558.76710069 Eh
Zero-point correction 0.320198 Eh
Thermal correction to Energy 0.343897 Eh
Thermal correction to Enthalpy 0.344842 Eh
Thermal correction to Gibbs Free Energy 0.265823 Eh
Sum of electronic and zero-point Energies -1558.446903 Eh
Sum of electronic and thermal Energies -1558.423203 Eh
Sum of electronic and thermal Enthalpies -1558.422259 Eh
Sum of electronic and thermal Free Energies -1558.501278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0878 1.4777 0.6243 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1725 -156.6935 -162.5386 7.1700 1.9189 -9.2253

JOB |

Energies

Energy Value Units
SCF Done: -1558.76710069 Eh

Energy Value Units
HF -1558.7671007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0878 1.4777 0.6243 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1725 -156.6935 -162.5386 7.1700 1.9189 -9.2253

JOB |

Energies

Energy Value Units
SCF Done: -1558.76710069 Eh

Energy Value Units
HF -1558.7671007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0878 1.4777 0.6243 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1725 -156.6935 -162.5386 7.1700 1.9189 -9.2253

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.89529407 Eh

Energy Value Units
HF -1558.8952941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9216 1.4414 0.5792 4.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9013 -155.6709 -161.3481 6.9215 1.8347 -8.6613

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