GENERAL INFO

Title: carbetamide_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370188
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N2O3
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: -802.401136178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6952 0.0011 -0.2259 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4564 -94.9512 -101.3128 -1.8886 10.2216 -3.1034

JOB |

Energies

Energy Value Units
SCF Done: -802.401136178 Eh
Zero-point correction 0.272160 Eh
Thermal correction to Energy 0.289134 Eh
Thermal correction to Enthalpy 0.290078 Eh
Thermal correction to Gibbs Free Energy 0.224699 Eh
Sum of electronic and zero-point Energies -802.128976 Eh
Sum of electronic and thermal Energies -802.112002 Eh
Sum of electronic and thermal Enthalpies -802.111058 Eh
Sum of electronic and thermal Free Energies -802.176437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6952 0.0011 -0.2259 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4564 -94.9512 -101.3128 -1.8886 10.2215 -3.1034

JOB |

Energies

Energy Value Units
SCF Done: -802.401136178 Eh

Energy Value Units
HF -802.4011362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6952 0.0011 -0.2259 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4565 -94.9512 -101.3128 -1.8886 10.2216 -3.1034

JOB |

Energies

Energy Value Units
SCF Done: -802.401136178 Eh

Energy Value Units
HF -802.4011362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6952 0.0011 -0.2259 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4565 -94.9512 -101.3128 -1.8886 10.2216 -3.1034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -802.456466939 Eh

Energy Value Units
HF -802.4564669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6492 -0.0296 -0.2108 2.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4893 -94.8255 -101.0921 -1.9438 10.0149 -3.0188

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