GENERAL INFO

Title: Tebupirimfos_CONF93_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387848
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: -1584.37267696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3032 0.6107 -1.2146 3.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0834 -127.5811 -145.3103 1.9293 1.7124 0.8584

JOB |

Energies

Energy Value Units
SCF Done: -1584.37267696 Eh
Zero-point correction 0.356250 Eh
Thermal correction to Energy 0.379515 Eh
Thermal correction to Enthalpy 0.380459 Eh
Thermal correction to Gibbs Free Energy 0.300319 Eh
Sum of electronic and zero-point Energies -1584.016427 Eh
Sum of electronic and thermal Energies -1583.993162 Eh
Sum of electronic and thermal Enthalpies -1583.992218 Eh
Sum of electronic and thermal Free Energies -1584.072358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3032 0.6107 -1.2146 3.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0834 -127.5811 -145.3103 1.9293 1.7124 0.8584

JOB |

Energies

Energy Value Units
SCF Done: -1584.37267696 Eh

Energy Value Units
HF -1584.372677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3032 0.6107 -1.2146 3.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0834 -127.5811 -145.3103 1.9293 1.7124 0.8584

JOB |

Energies

Energy Value Units
SCF Done: -1584.37267696 Eh

Energy Value Units
HF -1584.372677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3032 0.6107 -1.2146 3.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0834 -127.5811 -145.3103 1.9293 1.7124 0.8584

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.46933665 Eh

Energy Value Units
HF -1584.4693367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2586 0.5680 -1.3769 3.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9494 -127.3506 -144.4475 1.8975 2.0992 0.7876

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