GENERAL INFO

Title: prometon_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298517
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: -741.783476145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5513 2.9540 0.0292 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0726 -98.2541 -99.7092 3.2944 1.1090 -0.7756

JOB |

Energies

Energy Value Units
SCF Done: -741.783476145 Eh
Zero-point correction 0.300266 Eh
Thermal correction to Energy 0.317903 Eh
Thermal correction to Enthalpy 0.318847 Eh
Thermal correction to Gibbs Free Energy 0.254307 Eh
Sum of electronic and zero-point Energies -741.483210 Eh
Sum of electronic and thermal Energies -741.465573 Eh
Sum of electronic and thermal Enthalpies -741.464629 Eh
Sum of electronic and thermal Free Energies -741.529169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5513 2.9540 0.0292 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0726 -98.2541 -99.7092 3.2944 1.1090 -0.7756

JOB |

Energies

Energy Value Units
SCF Done: -741.783476145 Eh

Energy Value Units
HF -741.7834761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5513 2.9540 0.0292 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0726 -98.2541 -99.7092 3.2944 1.1090 -0.7756

JOB |

Energies

Energy Value Units
SCF Done: -741.783476145 Eh

Energy Value Units
HF -741.7834761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5513 2.9540 0.0292 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0726 -98.2541 -99.7092 3.2944 1.1090 -0.7756

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.835782764 Eh

Energy Value Units
HF -741.8357828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5864 2.8297 0.0086 2.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4529 -97.6135 -99.4360 3.3060 1.1039 -0.8025

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