GENERAL INFO

Title: Pirimicarb_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387976
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: -799.753423253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5422 -0.4497 -1.5280 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9824 -93.7063 -106.6935 -0.0116 -4.5963 -1.5427

JOB |

Energies

Energy Value Units
SCF Done: -799.753423253 Eh
Zero-point correction 0.290522 Eh
Thermal correction to Energy 0.309294 Eh
Thermal correction to Enthalpy 0.310238 Eh
Thermal correction to Gibbs Free Energy 0.241964 Eh
Sum of electronic and zero-point Energies -799.462901 Eh
Sum of electronic and thermal Energies -799.444130 Eh
Sum of electronic and thermal Enthalpies -799.443186 Eh
Sum of electronic and thermal Free Energies -799.511459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5422 -0.4497 -1.5280 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9824 -93.7063 -106.6935 -0.0116 -4.5963 -1.5427

JOB |

Energies

Energy Value Units
SCF Done: -799.753423253 Eh

Energy Value Units
HF -799.7534233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5422 -0.4497 -1.5280 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9824 -93.7063 -106.6935 -0.0116 -4.5963 -1.5427

JOB |

Energies

Energy Value Units
SCF Done: -799.753423253 Eh

Energy Value Units
HF -799.7534233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5422 -0.4497 -1.5280 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9824 -93.7063 -106.6935 -0.0116 -4.5963 -1.5427

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -799.810081765 Eh

Energy Value Units
HF -799.8100818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4886 -0.4833 -1.5493 2.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3483 -93.8384 -106.3113 -0.0859 -4.5423 -1.4654

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