GENERAL INFO

Title: Formetanate_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388381
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15N3O2
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: -743.149435818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 -0.4140 0.1191 1.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6201 -91.2557 -98.7553 1.9830 -8.4825 4.0643

JOB |

Energies

Energy Value Units
SCF Done: -743.149435818 Eh
Zero-point correction 0.253137 Eh
Thermal correction to Energy 0.270028 Eh
Thermal correction to Enthalpy 0.270972 Eh
Thermal correction to Gibbs Free Energy 0.205949 Eh
Sum of electronic and zero-point Energies -742.896299 Eh
Sum of electronic and thermal Energies -742.879408 Eh
Sum of electronic and thermal Enthalpies -742.878464 Eh
Sum of electronic and thermal Free Energies -742.943486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 -0.4140 0.1191 1.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6201 -91.2557 -98.7553 1.9830 -8.4825 4.0643

JOB |

Energies

Energy Value Units
SCF Done: -743.149435818 Eh

Energy Value Units
HF -743.1494358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 -0.4140 0.1191 1.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6201 -91.2557 -98.7553 1.9830 -8.4825 4.0643

JOB |

Energies

Energy Value Units
SCF Done: -743.149435818 Eh

Energy Value Units
HF -743.1494358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 -0.4140 0.1191 1.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6201 -91.2557 -98.7553 1.9830 -8.4825 4.0643

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -743.202891504 Eh

Energy Value Units
HF -743.2028915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2042 -0.4189 0.0391 1.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0720 -91.4684 -98.4004 2.1318 -8.4534 3.9192

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