GENERAL INFO

Title: topramezone_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377495
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: -1558.76525438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1174 1.7512 0.0968 4.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3937 -162.8681 -154.0767 6.4224 -1.4896 -15.0755

JOB |

Energies

Energy Value Units
SCF Done: -1558.76525438 Eh
Zero-point correction 0.320120 Eh
Thermal correction to Energy 0.343886 Eh
Thermal correction to Enthalpy 0.344830 Eh
Thermal correction to Gibbs Free Energy 0.265478 Eh
Sum of electronic and zero-point Energies -1558.445134 Eh
Sum of electronic and thermal Energies -1558.421368 Eh
Sum of electronic and thermal Enthalpies -1558.420424 Eh
Sum of electronic and thermal Free Energies -1558.499777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1174 1.7512 0.0968 4.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3937 -162.8681 -154.0767 6.4224 -1.4896 -15.0755

JOB |

Energies

Energy Value Units
SCF Done: -1558.76525438 Eh

Energy Value Units
HF -1558.7652544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1174 1.7512 0.0968 4.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3937 -162.8681 -154.0767 6.4224 -1.4896 -15.0755

JOB |

Energies

Energy Value Units
SCF Done: -1558.76525438 Eh

Energy Value Units
HF -1558.7652544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1174 1.7512 0.0968 4.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3937 -162.8681 -154.0767 6.4224 -1.4896 -15.0755

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.89349507 Eh

Energy Value Units
HF -1558.8934951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9528 1.7230 0.0700 4.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9407 -161.4665 -153.3494 6.1385 -1.5476 -14.5541

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