GENERAL INFO

Title: prometon_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298519
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5O
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: -741.783346558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4475 2.9505 0.1052 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8492 -98.3507 -99.8377 2.7126 0.2286 -0.3727

JOB |

Energies

Energy Value Units
SCF Done: -741.783346558 Eh
Zero-point correction 0.300287 Eh
Thermal correction to Energy 0.317919 Eh
Thermal correction to Enthalpy 0.318864 Eh
Thermal correction to Gibbs Free Energy 0.254299 Eh
Sum of electronic and zero-point Energies -741.483060 Eh
Sum of electronic and thermal Energies -741.465427 Eh
Sum of electronic and thermal Enthalpies -741.464483 Eh
Sum of electronic and thermal Free Energies -741.529048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4475 2.9505 0.1052 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8492 -98.3508 -99.8377 2.7126 0.2286 -0.3727

JOB |

Energies

Energy Value Units
SCF Done: -741.783346558 Eh

Energy Value Units
HF -741.7833466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4475 2.9505 0.1052 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8492 -98.3507 -99.8377 2.7126 0.2286 -0.3727

JOB |

Energies

Energy Value Units
SCF Done: -741.783346558 Eh

Energy Value Units
HF -741.7833466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4475 2.9505 0.1052 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8492 -98.3507 -99.8377 2.7126 0.2286 -0.3727

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.835615869 Eh

Energy Value Units
HF -741.8356159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4886 2.8300 0.0983 2.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2218 -97.7079 -99.5676 2.7574 0.2456 -0.3196

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