GENERAL INFO

Title: Methomyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388218
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: -854.842917494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8788 3.7468 0.0142 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7830 -62.0257 -68.4984 10.3549 -0.1356 0.2310

JOB |

Energies

Energy Value Units
SCF Done: -854.842917494 Eh
Zero-point correction 0.156123 Eh
Thermal correction to Energy 0.168721 Eh
Thermal correction to Enthalpy 0.169665 Eh
Thermal correction to Gibbs Free Energy 0.115797 Eh
Sum of electronic and zero-point Energies -854.686794 Eh
Sum of electronic and thermal Energies -854.674196 Eh
Sum of electronic and thermal Enthalpies -854.673252 Eh
Sum of electronic and thermal Free Energies -854.727121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8788 3.7468 0.0142 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7830 -62.0257 -68.4984 10.3549 -0.1356 0.2310

JOB |

Energies

Energy Value Units
SCF Done: -854.842917494 Eh

Energy Value Units
HF -854.8429175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8788 3.7468 0.0142 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7830 -62.0257 -68.4984 10.3549 -0.1356 0.2310

JOB |

Energies

Energy Value Units
SCF Done: -854.842917494 Eh

Energy Value Units
HF -854.8429175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8788 3.7468 0.0142 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7830 -62.0257 -68.4984 10.3549 -0.1356 0.2310

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -854.882252684 Eh

Energy Value Units
HF -854.8822527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9114 3.6249 0.0066 4.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6198 -61.7995 -68.1973 10.0248 -0.1546 0.2078

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