GENERAL INFO

Title: Methomyl_Z_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388211
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H10N2O2S
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: -854.839607720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1065 3.2381 -0.0014 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1277 -65.1728 -68.4568 8.9307 -0.0030 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -854.839607720 Eh
Zero-point correction 0.156232 Eh
Thermal correction to Energy 0.167098 Eh
Thermal correction to Enthalpy 0.168043 Eh
Thermal correction to Gibbs Free Energy 0.118513 Eh
Sum of electronic and zero-point Energies -854.683376 Eh
Sum of electronic and thermal Energies -854.672509 Eh
Sum of electronic and thermal Enthalpies -854.671565 Eh
Sum of electronic and thermal Free Energies -854.721095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1065 3.2381 -0.0014 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1277 -65.1728 -68.4568 8.9307 -0.0030 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -854.839607720 Eh

Energy Value Units
HF -854.8396077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1065 3.2381 -0.0014 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1277 -65.1728 -68.4568 8.9307 -0.0030 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -854.839607720 Eh

Energy Value Units
HF -854.8396077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1065 3.2381 -0.0014 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1277 -65.1728 -68.4568 8.9307 -0.0030 0.0050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -854.878671451 Eh

Energy Value Units
HF -854.8786715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1835 3.1200 -0.0014 3.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1514 -64.9229 -68.1559 8.8507 -0.0032 0.0047

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