GENERAL INFO

Title: pyrazolynate_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377584
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16Cl2N2O4S
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: -2463.00461379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8286 -1.5429 -0.3316 3.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0689 -203.6625 -175.4031 -1.9545 -11.3974 1.6155

JOB |

Energies

Energy Value Units
SCF Done: -2463.00461379 Eh
Zero-point correction 0.319813 Eh
Thermal correction to Energy 0.346188 Eh
Thermal correction to Enthalpy 0.347133 Eh
Thermal correction to Gibbs Free Energy 0.262085 Eh
Sum of electronic and zero-point Energies -2462.684800 Eh
Sum of electronic and thermal Energies -2462.658425 Eh
Sum of electronic and thermal Enthalpies -2462.657481 Eh
Sum of electronic and thermal Free Energies -2462.742529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8286 -1.5429 -0.3316 3.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0689 -203.6625 -175.4031 -1.9545 -11.3973 1.6155

JOB |

Energies

Energy Value Units
SCF Done: -2463.00461379 Eh

Energy Value Units
HF -2463.0046138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8286 -1.5429 -0.3316 3.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0689 -203.6625 -175.4031 -1.9545 -11.3973 1.6155

JOB |

Energies

Energy Value Units
SCF Done: -2463.00461379 Eh

Energy Value Units
HF -2463.0046138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8286 -1.5429 -0.3316 3.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0689 -203.6625 -175.4031 -1.9545 -11.3973 1.6155

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2463.14918460 Eh

Energy Value Units
HF -2463.1491846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7512 -1.5312 -0.2245 3.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6258 -202.2622 -174.4603 -1.6973 -11.0677 1.5873

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