GENERAL INFO

Title: Pirimicarb_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387975
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: -799.752688210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 1.3288 3.6907 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4005 -92.5745 -107.5414 5.7359 9.2859 -1.8204

JOB |

Energies

Energy Value Units
SCF Done: -799.752688210 Eh
Zero-point correction 0.290725 Eh
Thermal correction to Energy 0.310229 Eh
Thermal correction to Enthalpy 0.311173 Eh
Thermal correction to Gibbs Free Energy 0.241358 Eh
Sum of electronic and zero-point Energies -799.461963 Eh
Sum of electronic and thermal Energies -799.442459 Eh
Sum of electronic and thermal Enthalpies -799.441515 Eh
Sum of electronic and thermal Free Energies -799.511330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 1.3288 3.6907 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4005 -92.5745 -107.5414 5.7359 9.2859 -1.8204

JOB |

Energies

Energy Value Units
SCF Done: -799.752688210 Eh

Energy Value Units
HF -799.7526882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 1.3288 3.6907 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4005 -92.5745 -107.5414 5.7359 9.2859 -1.8204

JOB |

Energies

Energy Value Units
SCF Done: -799.752688210 Eh

Energy Value Units
HF -799.7526882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 1.3288 3.6907 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4005 -92.5745 -107.5414 5.7359 9.2859 -1.8204

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -799.809357964 Eh

Energy Value Units
HF -799.809358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 1.2647 3.6077 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4186 -92.6039 -107.2444 5.3981 9.2027 -1.8245

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