GENERAL INFO

Title: prometon_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298516
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: -741.783476130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5525 2.9534 0.0297 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0718 -98.2555 -99.7095 -3.2949 -1.1134 -0.7685

JOB |

Energies

Energy Value Units
SCF Done: -741.783476130 Eh
Zero-point correction 0.300266 Eh
Thermal correction to Energy 0.317902 Eh
Thermal correction to Enthalpy 0.318847 Eh
Thermal correction to Gibbs Free Energy 0.254309 Eh
Sum of electronic and zero-point Energies -741.483210 Eh
Sum of electronic and thermal Energies -741.465574 Eh
Sum of electronic and thermal Enthalpies -741.464630 Eh
Sum of electronic and thermal Free Energies -741.529167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5525 2.9534 0.0297 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0718 -98.2555 -99.7095 -3.2949 -1.1134 -0.7685

JOB |

Energies

Energy Value Units
SCF Done: -741.783476130 Eh

Energy Value Units
HF -741.7834761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5525 2.9534 0.0297 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0718 -98.2555 -99.7095 -3.2949 -1.1134 -0.7685

JOB |

Energies

Energy Value Units
SCF Done: -741.783476130 Eh

Energy Value Units
HF -741.7834761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5525 2.9534 0.0297 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0718 -98.2555 -99.7095 -3.2949 -1.1134 -0.7685

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.835782598 Eh

Energy Value Units
HF -741.8357826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5876 2.8292 0.0091 2.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4519 -97.6149 -99.4364 -3.3063 -1.1081 -0.7959

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