GENERAL INFO

Title: Tebupirimfos_CONF84_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387849
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: -1584.37305626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8350 0.6783 -1.0171 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8467 -127.1264 -144.6150 -1.1830 -2.9445 3.6177

JOB |

Energies

Energy Value Units
SCF Done: -1584.37305626 Eh
Zero-point correction 0.356238 Eh
Thermal correction to Energy 0.379516 Eh
Thermal correction to Enthalpy 0.380460 Eh
Thermal correction to Gibbs Free Energy 0.300181 Eh
Sum of electronic and zero-point Energies -1584.016818 Eh
Sum of electronic and thermal Energies -1583.993541 Eh
Sum of electronic and thermal Enthalpies -1583.992596 Eh
Sum of electronic and thermal Free Energies -1584.072875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8350 0.6783 -1.0171 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8467 -127.1264 -144.6150 -1.1830 -2.9445 3.6177

JOB |

Energies

Energy Value Units
SCF Done: -1584.37305626 Eh

Energy Value Units
HF -1584.3730563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8350 0.6783 -1.0171 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8467 -127.1264 -144.6150 -1.1830 -2.9445 3.6177

JOB |

Energies

Energy Value Units
SCF Done: -1584.37305626 Eh

Energy Value Units
HF -1584.3730563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8350 0.6783 -1.0171 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8467 -127.1264 -144.6150 -1.1830 -2.9445 3.6177

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.46975274 Eh

Energy Value Units
HF -1584.4697527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8107 0.6615 -1.1902 3.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6440 -126.8715 -143.7554 -1.0659 -3.3776 3.5634

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