GENERAL INFO

Title: Formetanate_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388384
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: -743.150727501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3542 -2.5243 -0.3688 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0248 -89.1087 -99.0486 4.9390 -4.8973 3.0221

JOB |

Energies

Energy Value Units
SCF Done: -743.150727501 Eh
Zero-point correction 0.253321 Eh
Thermal correction to Energy 0.270156 Eh
Thermal correction to Enthalpy 0.271100 Eh
Thermal correction to Gibbs Free Energy 0.206601 Eh
Sum of electronic and zero-point Energies -742.897407 Eh
Sum of electronic and thermal Energies -742.880571 Eh
Sum of electronic and thermal Enthalpies -742.879627 Eh
Sum of electronic and thermal Free Energies -742.944127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3542 -2.5243 -0.3688 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0248 -89.1087 -99.0486 4.9390 -4.8973 3.0221

JOB |

Energies

Energy Value Units
SCF Done: -743.150727501 Eh

Energy Value Units
HF -743.1507275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3542 -2.5243 -0.3688 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0247 -89.1087 -99.0486 4.9390 -4.8973 3.0221

JOB |

Energies

Energy Value Units
SCF Done: -743.150727501 Eh

Energy Value Units
HF -743.1507275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3542 -2.5243 -0.3688 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0247 -89.1087 -99.0486 4.9390 -4.8973 3.0221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -743.204153025 Eh

Energy Value Units
HF -743.204153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3226 -2.4897 -0.4290 2.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3355 -89.4209 -98.6168 5.0445 -4.9272 2.9562

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