GENERAL INFO

Title: chinomethionat_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400544
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6N2OS2
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: -1366.01996594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0946 0.2007 0.0002 5.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0604 -100.7124 -101.6695 0.5392 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1366.01996594 Eh
Zero-point correction 0.140588 Eh
Thermal correction to Energy 0.152813 Eh
Thermal correction to Enthalpy 0.153757 Eh
Thermal correction to Gibbs Free Energy 0.101324 Eh
Sum of electronic and zero-point Energies -1365.879378 Eh
Sum of electronic and thermal Energies -1365.867153 Eh
Sum of electronic and thermal Enthalpies -1365.866209 Eh
Sum of electronic and thermal Free Energies -1365.918642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0946 0.2007 0.0002 5.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0604 -100.7124 -101.6695 0.5392 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1366.01996594 Eh

Energy Value Units
HF -1366.0199659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0946 0.2007 0.0002 5.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0605 -100.7124 -101.6695 0.5392 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1366.01996594 Eh

Energy Value Units
HF -1366.0199659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0946 0.2007 0.0002 5.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0605 -100.7124 -101.6695 0.5392 -0.0005 -0.0004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1366.07678955 Eh

Energy Value Units
HF -1366.0767895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9137 0.1783 0.0002 4.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7965 -99.9686 -101.1357 0.6194 -0.0004 -0.0003

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