GENERAL INFO

Title: prometon_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298523
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: -741.780816128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0972 1.9482 -0.0478 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7826 -89.1659 -99.9924 -8.2542 -0.2484 0.2477

JOB |

Energies

Energy Value Units
SCF Done: -741.780816128 Eh
Zero-point correction 0.300521 Eh
Thermal correction to Energy 0.318070 Eh
Thermal correction to Enthalpy 0.319014 Eh
Thermal correction to Gibbs Free Energy 0.255034 Eh
Sum of electronic and zero-point Energies -741.480296 Eh
Sum of electronic and thermal Energies -741.462746 Eh
Sum of electronic and thermal Enthalpies -741.461802 Eh
Sum of electronic and thermal Free Energies -741.525782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0972 1.9482 -0.0478 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7826 -89.1660 -99.9924 -8.2542 -0.2484 0.2477

JOB |

Energies

Energy Value Units
SCF Done: -741.780816128 Eh

Energy Value Units
HF -741.7808161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0972 1.9482 -0.0478 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7826 -89.1659 -99.9924 -8.2542 -0.2484 0.2477

JOB |

Energies

Energy Value Units
SCF Done: -741.780816128 Eh

Energy Value Units
HF -741.7808161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0972 1.9482 -0.0478 2.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7826 -89.1659 -99.9924 -8.2542 -0.2484 0.2477

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.832848968 Eh

Energy Value Units
HF -741.832849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0525 1.8262 -0.0515 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7804 -88.8555 -99.7282 -7.7773 -0.2709 0.1969

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