GENERAL INFO

Title: Tebupirimfos_CONF367_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387851
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H23N2O3PS
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: -1584.37254833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7756 0.2028 -1.1469 2.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8312 -128.2450 -145.1858 6.2133 2.2246 -2.4697

JOB |

Energies

Energy Value Units
SCF Done: -1584.37254833 Eh
Zero-point correction 0.356333 Eh
Thermal correction to Energy 0.379538 Eh
Thermal correction to Enthalpy 0.380483 Eh
Thermal correction to Gibbs Free Energy 0.300823 Eh
Sum of electronic and zero-point Energies -1584.016215 Eh
Sum of electronic and thermal Energies -1583.993010 Eh
Sum of electronic and thermal Enthalpies -1583.992066 Eh
Sum of electronic and thermal Free Energies -1584.071725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7756 0.2028 -1.1469 2.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8312 -128.2450 -145.1858 6.2133 2.2246 -2.4697

JOB |

Energies

Energy Value Units
SCF Done: -1584.37254833 Eh

Energy Value Units
HF -1584.3725483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7756 0.2028 -1.1469 2.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8312 -128.2450 -145.1858 6.2133 2.2246 -2.4697

JOB |

Energies

Energy Value Units
SCF Done: -1584.37254833 Eh

Energy Value Units
HF -1584.3725483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7756 0.2028 -1.1469 2.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8312 -128.2450 -145.1858 6.2133 2.2246 -2.4697

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.46937128 Eh

Energy Value Units
HF -1584.4693713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8343 0.1471 -1.2943 2.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3882 -127.9770 -144.2565 6.1001 2.6571 -2.4824

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