GENERAL INFO

Title: pyroxasulfone_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369280
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14F5N3O4S
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: -1828.61694552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0425 1.8709 -0.8375 2.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2350 -166.7533 -154.4017 -14.4909 -2.1659 3.8465

JOB |

Energies

Energy Value Units
SCF Done: -1828.61694552 Eh
Zero-point correction 0.275265 Eh
Thermal correction to Energy 0.299926 Eh
Thermal correction to Enthalpy 0.300870 Eh
Thermal correction to Gibbs Free Energy 0.217691 Eh
Sum of electronic and zero-point Energies -1828.341681 Eh
Sum of electronic and thermal Energies -1828.317020 Eh
Sum of electronic and thermal Enthalpies -1828.316075 Eh
Sum of electronic and thermal Free Energies -1828.399254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0425 1.8709 -0.8375 2.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2350 -166.7533 -154.4017 -14.4909 -2.1659 3.8465

JOB |

Energies

Energy Value Units
SCF Done: -1828.61694552 Eh

Energy Value Units
HF -1828.6169455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0425 1.8709 -0.8375 2.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2350 -166.7533 -154.4017 -14.4909 -2.1659 3.8465

JOB |

Energies

Energy Value Units
SCF Done: -1828.61694552 Eh

Energy Value Units
HF -1828.6169455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0425 1.8709 -0.8375 2.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2350 -166.7533 -154.4017 -14.4909 -2.1659 3.8465

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1828.75944433 Eh

Energy Value Units
HF -1828.7594443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9209 1.7257 -0.8239 2.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3680 -165.0667 -153.0023 -13.8243 -2.1142 3.6434

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