GENERAL INFO

Title: prometon_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298521
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: -741.780816124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0972 1.9483 -0.0471 2.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7826 -89.1660 -99.9922 8.2543 0.2487 0.2454

JOB |

Energies

Energy Value Units
SCF Done: -741.780816124 Eh
Zero-point correction 0.300520 Eh
Thermal correction to Energy 0.318070 Eh
Thermal correction to Enthalpy 0.319014 Eh
Thermal correction to Gibbs Free Energy 0.255033 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 -741.525783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0972 1.9483 -0.0471 2.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7826 -89.1660 -99.9922 8.2543 0.2487 0.2454

JOB |

Energies

Energy Value Units
SCF Done: -741.780816123 Eh

Energy Value Units
HF -741.7808161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0972 1.9483 -0.0471 2.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7826 -89.1660 -99.9922 8.2543 0.2487 0.2454

JOB |

Energies

Energy Value Units
SCF Done: -741.780816123 Eh

Energy Value Units
HF -741.7808161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0972 1.9483 -0.0471 2.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7826 -89.1660 -99.9922 8.2543 0.2487 0.2454

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.832848942 Eh

Energy Value Units
HF -741.8328489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0525 1.8263 -0.0509 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7804 -88.8555 -99.7280 7.7774 0.2713 0.1947

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