GENERAL INFO

Title: Tebupirimfos_CONF368_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387850
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: -1584.37254832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7768 0.2034 -1.1466 2.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8315 -128.2405 -145.1860 6.2101 2.2253 -2.4662

JOB |

Energies

Energy Value Units
SCF Done: -1584.37254832 Eh
Zero-point correction 0.356332 Eh
Thermal correction to Energy 0.379538 Eh
Thermal correction to Enthalpy 0.380482 Eh
Thermal correction to Gibbs Free Energy 0.300817 Eh
Sum of electronic and zero-point Energies -1584.016216 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 -1584.071731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7768 0.2034 -1.1466 2.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8315 -128.2405 -145.1860 6.2101 2.2253 -2.4662

JOB |

Energies

Energy Value Units
SCF Done: -1584.37254832 Eh

Energy Value Units
HF -1584.3725483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7768 0.2034 -1.1466 2.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8315 -128.2405 -145.1860 6.2101 2.2253 -2.4662

JOB |

Energies

Energy Value Units
SCF Done: -1584.37254832 Eh

Energy Value Units
HF -1584.3725483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7768 0.2034 -1.1466 2.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8315 -128.2405 -145.1860 6.2101 2.2253 -2.4662

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.46937161 Eh

Energy Value Units
HF -1584.4693716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8355 0.1478 -1.2940 2.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3884 -127.9726 -144.2567 6.0969 2.6577 -2.4789

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