GENERAL INFO

Title: Butocarboxim_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388767
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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: -933.499478482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4156 2.1887 2.5917 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1467 -76.4565 -79.8388 -12.4382 -7.0358 -2.1706

JOB |

Energies

Energy Value Units
SCF Done: -933.499478482 Eh
Zero-point correction 0.212538 Eh
Thermal correction to Energy 0.227986 Eh
Thermal correction to Enthalpy 0.228930 Eh
Thermal correction to Gibbs Free Energy 0.167967 Eh
Sum of electronic and zero-point Energies -933.286940 Eh
Sum of electronic and thermal Energies -933.271493 Eh
Sum of electronic and thermal Enthalpies -933.270549 Eh
Sum of electronic and thermal Free Energies -933.331512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4156 2.1887 2.5917 4.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1467 -76.4565 -79.8388 -12.4382 -7.0358 -2.1706

JOB |

Energies

Energy Value Units
SCF Done: -933.499478482 Eh

Energy Value Units
HF -933.4994785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4156 2.1887 2.5917 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1467 -76.4565 -79.8388 -12.4382 -7.0358 -2.1706

JOB |

Energies

Energy Value Units
SCF Done: -933.499478482 Eh

Energy Value Units
HF -933.4994785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4156 2.1887 2.5917 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1467 -76.4565 -79.8388 -12.4382 -7.0358 -2.1706

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.542181420 Eh

Energy Value Units
HF -933.5421814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4696 2.1027 2.5019 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8946 -76.2336 -79.6112 -12.0793 -6.8336 -2.0804

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