GENERAL INFO

Title: Butocarboxim_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388768
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: -933.498686372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 -3.1121 -1.6220 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1116 -78.1866 -77.8642 -12.7656 -2.2244 -3.3623

JOB |

Energies

Energy Value Units
SCF Done: -933.498686372 Eh
Zero-point correction 0.212769 Eh
Thermal correction to Energy 0.228052 Eh
Thermal correction to Enthalpy 0.228996 Eh
Thermal correction to Gibbs Free Energy 0.168759 Eh
Sum of electronic and zero-point Energies -933.285917 Eh
Sum of electronic and thermal Energies -933.270634 Eh
Sum of electronic and thermal Enthalpies -933.269690 Eh
Sum of electronic and thermal Free Energies -933.329927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 -3.1121 -1.6220 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1116 -78.1866 -77.8642 -12.7656 -2.2244 -3.3623

JOB |

Energies

Energy Value Units
SCF Done: -933.498686372 Eh

Energy Value Units
HF -933.4986864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 -3.1121 -1.6220 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1116 -78.1866 -77.8642 -12.7656 -2.2244 -3.3623

JOB |

Energies

Energy Value Units
SCF Done: -933.498686372 Eh

Energy Value Units
HF -933.4986864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 -3.1121 -1.6220 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1116 -78.1866 -77.8642 -12.7656 -2.2244 -3.3623

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.541305764 Eh

Energy Value Units
HF -933.5413058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4289 -2.9954 -1.5702 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7866 -77.9119 -77.6977 -12.3819 -2.1886 -3.2976

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