GENERAL INFO

Title: ethaboxam_CONF235_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397348
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16N4OS2
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: -1634.04019433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0922 4.7480 0.0301 5.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7701 -152.4879 -146.8899 -13.1478 5.8680 3.7334

JOB |

Energies

Energy Value Units
SCF Done: -1634.04019433 Eh
Zero-point correction 0.285190 Eh
Thermal correction to Energy 0.307228 Eh
Thermal correction to Enthalpy 0.308172 Eh
Thermal correction to Gibbs Free Energy 0.229507 Eh
Sum of electronic and zero-point Energies -1633.755004 Eh
Sum of electronic and thermal Energies -1633.732966 Eh
Sum of electronic and thermal Enthalpies -1633.732022 Eh
Sum of electronic and thermal Free Energies -1633.810687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0922 4.7480 0.0301 5.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7701 -152.4879 -146.8899 -13.1478 5.8680 3.7334

JOB |

Energies

Energy Value Units
SCF Done: -1634.04019433 Eh

Energy Value Units
HF -1634.0401943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0922 4.7480 0.0301 5.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7702 -152.4879 -146.8899 -13.1478 5.8680 3.7334

JOB |

Energies

Energy Value Units
SCF Done: -1634.04019433 Eh

Energy Value Units
HF -1634.0401943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0922 4.7480 0.0301 5.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7701 -152.4879 -146.8899 -13.1478 5.8680 3.7334

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1634.11512071 Eh

Energy Value Units
HF -1634.1151207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0971 4.7473 -0.0357 5.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1387 -151.9812 -146.3095 -12.9247 5.9166 3.9271

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