GENERAL INFO

Title: Pirimicarb_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387974
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H18N4O2
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: -799.752688113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 1.3296 3.6885 3.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3894 -92.5728 -107.5404 -5.7344 -9.2757 -1.8182

JOB |

Energies

Energy Value Units
SCF Done: -799.752688113 Eh
Zero-point correction 0.290725 Eh
Thermal correction to Energy 0.310230 Eh
Thermal correction to Enthalpy 0.311174 Eh
Thermal correction to Gibbs Free Energy 0.241352 Eh
Sum of electronic and zero-point Energies -799.461963 Eh
Sum of electronic and thermal Energies -799.442458 Eh
Sum of electronic and thermal Enthalpies -799.441514 Eh
Sum of electronic and thermal Free Energies -799.511336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 1.3296 3.6885 3.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3895 -92.5728 -107.5404 -5.7344 -9.2757 -1.8182

JOB |

Energies

Energy Value Units
SCF Done: -799.752688113 Eh

Energy Value Units
HF -799.7526881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 1.3296 3.6885 3.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3895 -92.5728 -107.5404 -5.7344 -9.2757 -1.8182

JOB |

Energies

Energy Value Units
SCF Done: -799.752688113 Eh

Energy Value Units
HF -799.7526881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 1.3296 3.6885 3.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3895 -92.5728 -107.5404 -5.7344 -9.2757 -1.8182

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -799.809357784 Eh

Energy Value Units
HF -799.8093578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 1.2654 3.6056 3.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4073 -92.6021 -107.2434 -5.3961 -9.1929 -1.8223

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