GENERAL INFO

Title: Formetanate_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388383
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: -743.149400269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5592 -3.8783 -1.0968 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6244 -86.1602 -100.1537 0.8720 -10.3395 1.9468

JOB |

Energies

Energy Value Units
SCF Done: -743.149400269 Eh
Zero-point correction 0.253148 Eh
Thermal correction to Energy 0.270042 Eh
Thermal correction to Enthalpy 0.270986 Eh
Thermal correction to Gibbs Free Energy 0.205810 Eh
Sum of electronic and zero-point Energies -742.896253 Eh
Sum of electronic and thermal Energies -742.879358 Eh
Sum of electronic and thermal Enthalpies -742.878414 Eh
Sum of electronic and thermal Free Energies -742.943590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5592 -3.8783 -1.0968 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6244 -86.1602 -100.1537 0.8720 -10.3395 1.9468

JOB |

Energies

Energy Value Units
SCF Done: -743.149400269 Eh

Energy Value Units
HF -743.1494003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5592 -3.8783 -1.0968 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6244 -86.1602 -100.1537 0.8720 -10.3395 1.9468

JOB |

Energies

Energy Value Units
SCF Done: -743.149400269 Eh

Energy Value Units
HF -743.1494003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5592 -3.8783 -1.0968 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6244 -86.1602 -100.1537 0.8720 -10.3395 1.9468

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -743.202833675 Eh

Energy Value Units
HF -743.2028337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6045 -3.8537 -1.1613 4.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0718 -86.4069 -99.6890 0.9310 -10.3052 1.9469

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