GENERAL INFO

Title: penoxsulam_CONF67_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431100
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H14F5N5O5S
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: -2165.87578553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4662 -2.4989 7.3134 9.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1403 -204.0088 -183.2418 -0.8447 -10.2066 5.0617

JOB |

Energies

Energy Value Units
SCF Done: -2165.87578553 Eh
Zero-point correction 0.316623 Eh
Thermal correction to Energy 0.345791 Eh
Thermal correction to Enthalpy 0.346735 Eh
Thermal correction to Gibbs Free Energy 0.253562 Eh
Sum of electronic and zero-point Energies -2165.559163 Eh
Sum of electronic and thermal Energies -2165.529995 Eh
Sum of electronic and thermal Enthalpies -2165.529050 Eh
Sum of electronic and thermal Free Energies -2165.622223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4662 -2.4989 7.3134 9.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1403 -204.0088 -183.2418 -0.8447 -10.2066 5.0617

JOB |

Energies

Energy Value Units
SCF Done: -2165.87578553 Eh

Energy Value Units
HF -2165.8757855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4662 -2.4989 7.3134 9.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1403 -204.0088 -183.2418 -0.8447 -10.2066 5.0617

JOB |

Energies

Energy Value Units
SCF Done: -2165.87578553 Eh

Energy Value Units
HF -2165.8757855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4662 -2.4989 7.3134 9.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1403 -204.0088 -183.2418 -0.8447 -10.2066 5.0617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2166.05267350 Eh

Energy Value Units
HF -2166.0526735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3218 -2.3105 6.8969 9.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8066 -201.4232 -182.3394 -0.5974 -9.7357 4.8577

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