GENERAL INFO

Title: prometon_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298520
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: -741.783346467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 2.9503 0.1054 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8490 -98.3468 -99.8356 -2.7226 -0.2361 -0.3637

JOB |

Energies

Energy Value Units
SCF Done: -741.783346467 Eh
Zero-point correction 0.300287 Eh
Thermal correction to Energy 0.317916 Eh
Thermal correction to Enthalpy 0.318861 Eh
Thermal correction to Gibbs Free Energy 0.254314 Eh
Sum of electronic and zero-point Energies -741.483059 Eh
Sum of electronic and thermal Energies -741.465430 Eh
Sum of electronic and thermal Enthalpies -741.464486 Eh
Sum of electronic and thermal Free Energies -741.529032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 2.9503 0.1054 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8490 -98.3467 -99.8356 -2.7226 -0.2361 -0.3637

JOB |

Energies

Energy Value Units
SCF Done: -741.783346467 Eh

Energy Value Units
HF -741.7833465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 2.9503 0.1054 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8490 -98.3468 -99.8356 -2.7226 -0.2361 -0.3637

JOB |

Energies

Energy Value Units
SCF Done: -741.783346467 Eh

Energy Value Units
HF -741.7833465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 2.9503 0.1054 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8490 -98.3468 -99.8356 -2.7226 -0.2361 -0.3637

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.835615295 Eh

Energy Value Units
HF -741.8356153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4891 2.8298 0.0984 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2219 -97.7039 -99.5655 -2.7667 -0.2528 -0.3109

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