GENERAL INFO

Title: Diafenthiuron_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343010
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H32N2OS
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: -1479.05113329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7064 -0.6686 -2.1331 5.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2761 -169.0556 -172.1378 -6.0548 16.5976 3.6808

JOB |

Energies

Energy Value Units
SCF Done: -1479.05113329 Eh
Zero-point correction 0.506732 Eh
Thermal correction to Energy 0.535585 Eh
Thermal correction to Enthalpy 0.536529 Eh
Thermal correction to Gibbs Free Energy 0.445340 Eh
Sum of electronic and zero-point Energies -1478.544402 Eh
Sum of electronic and thermal Energies -1478.515548 Eh
Sum of electronic and thermal Enthalpies -1478.514604 Eh
Sum of electronic and thermal Free Energies -1478.605793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7064 -0.6686 -2.1331 5.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2761 -169.0556 -172.1378 -6.0548 16.5976 3.6808

JOB |

Energies

Energy Value Units
SCF Done: -1479.05113329 Eh

Energy Value Units
HF -1479.0511333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7064 -0.6686 -2.1331 5.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2761 -169.0556 -172.1378 -6.0548 16.5976 3.6808

JOB |

Energies

Energy Value Units
SCF Done: -1479.05113329 Eh

Energy Value Units
HF -1479.0511333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7064 -0.6686 -2.1331 5.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2761 -169.0556 -172.1378 -6.0548 16.5976 3.6808

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.12884094 Eh

Energy Value Units
HF -1479.1288409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6454 -0.5867 -2.1315 5.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1476 -168.8218 -171.8920 -5.6595 16.1181 3.4965

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