GENERAL INFO

Title: Pirimicarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387977
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: -799.752954618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 0.1515 2.2753 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8205 -91.7861 -107.0897 0.5109 4.2154 -1.0792

JOB |

Energies

Energy Value Units
SCF Done: -799.752954618 Eh
Zero-point correction 0.290452 Eh
Thermal correction to Energy 0.310155 Eh
Thermal correction to Enthalpy 0.311099 Eh
Thermal correction to Gibbs Free Energy 0.239395 Eh
Sum of electronic and zero-point Energies -799.462502 Eh
Sum of electronic and thermal Energies -799.442800 Eh
Sum of electronic and thermal Enthalpies -799.441856 Eh
Sum of electronic and thermal Free Energies -799.513559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 0.1515 2.2753 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8205 -91.7861 -107.0897 0.5109 4.2154 -1.0792

JOB |

Energies

Energy Value Units
SCF Done: -799.752954618 Eh

Energy Value Units
HF -799.7529546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 0.1515 2.2753 2.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8205 -91.7861 -107.0897 0.5109 4.2155 -1.0792

JOB |

Energies

Energy Value Units
SCF Done: -799.752954618 Eh

Energy Value Units
HF -799.7529546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 0.1515 2.2753 2.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8205 -91.7861 -107.0897 0.5109 4.2155 -1.0792

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -799.809385661 Eh

Energy Value Units
HF -799.8093857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3161 0.1511 2.2589 2.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1379 -91.9266 -106.7403 0.5404 4.2568 -1.0174

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