GENERAL INFO

Title: Phoxim_CONF99_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387988
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: -1541.32976624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 -2.4508 -0.2979 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5774 -125.4485 -133.7585 -6.7063 4.1253 6.8410

JOB |

Energies

Energy Value Units
SCF Done: -1541.32976624 Eh
Zero-point correction 0.260021 Eh
Thermal correction to Energy 0.280578 Eh
Thermal correction to Enthalpy 0.281523 Eh
Thermal correction to Gibbs Free Energy 0.206174 Eh
Sum of electronic and zero-point Energies -1541.069746 Eh
Sum of electronic and thermal Energies -1541.049188 Eh
Sum of electronic and thermal Enthalpies -1541.048244 Eh
Sum of electronic and thermal Free Energies -1541.123592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 -2.4508 -0.2979 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5774 -125.4485 -133.7585 -6.7063 4.1253 6.8410

JOB |

Energies

Energy Value Units
SCF Done: -1541.32976624 Eh

Energy Value Units
HF -1541.3297662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 -2.4508 -0.2979 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5774 -125.4485 -133.7585 -6.7063 4.1253 6.8410

JOB |

Energies

Energy Value Units
SCF Done: -1541.32976624 Eh

Energy Value Units
HF -1541.3297662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 -2.4508 -0.2979 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5774 -125.4485 -133.7585 -6.7063 4.1253 6.8410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.42421097 Eh

Energy Value Units
HF -1541.424211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1281 -2.4042 -0.4469 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7185 -125.4930 -132.8440 -6.9243 4.4198 6.8142

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