GENERAL INFO

Title: Phoxim_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387989
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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: -1541.32863365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 -3.9448 -1.4305 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1301 -132.2037 -133.5836 -6.9755 3.5288 4.0944

JOB |

Energies

Energy Value Units
SCF Done: -1541.32863365 Eh
Zero-point correction 0.260070 Eh
Thermal correction to Energy 0.280562 Eh
Thermal correction to Enthalpy 0.281506 Eh
Thermal correction to Gibbs Free Energy 0.206783 Eh
Sum of electronic and zero-point Energies -1541.068563 Eh
Sum of electronic and thermal Energies -1541.048072 Eh
Sum of electronic and thermal Enthalpies -1541.047128 Eh
Sum of electronic and thermal Free Energies -1541.121850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 -3.9448 -1.4305 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1301 -132.2037 -133.5836 -6.9755 3.5288 4.0944

JOB |

Energies

Energy Value Units
SCF Done: -1541.32863365 Eh

Energy Value Units
HF -1541.3286337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 -3.9448 -1.4305 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1301 -132.2037 -133.5836 -6.9755 3.5288 4.0944

JOB |

Energies

Energy Value Units
SCF Done: -1541.32863365 Eh

Energy Value Units
HF -1541.3286337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 -3.9448 -1.4305 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1301 -132.2037 -133.5836 -6.9755 3.5288 4.0944

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.42354160 Eh

Energy Value Units
HF -1541.4235416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3850 -3.7836 -1.5330 4.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8297 -131.8477 -132.6584 -7.2533 3.8876 3.9977

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