GENERAL INFO

Title: chinomethionat_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400545
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: -1366.01996583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0980 0.2003 0.0005 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0771 -100.7098 -101.6691 -0.5392 0.0022 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1366.01996583 Eh
Zero-point correction 0.140589 Eh
Thermal correction to Energy 0.152813 Eh
Thermal correction to Enthalpy 0.153758 Eh
Thermal correction to Gibbs Free Energy 0.101327 Eh
Sum of electronic and zero-point Energies -1365.879377 Eh
Sum of electronic and thermal Energies -1365.867152 Eh
Sum of electronic and thermal Enthalpies -1365.866208 Eh
Sum of electronic and thermal Free Energies -1365.918639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0980 0.2003 0.0005 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0770 -100.7098 -101.6691 -0.5392 0.0022 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1366.01996583 Eh

Energy Value Units
HF -1366.0199658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0980 0.2003 0.0005 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0770 -100.7098 -101.6691 -0.5392 0.0022 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1366.01996583 Eh

Energy Value Units
HF -1366.0199658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0980 0.2003 0.0005 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0770 -100.7098 -101.6691 -0.5392 0.0022 -0.0007

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1366.07678922 Eh

Energy Value Units
HF -1366.0767892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9169 0.1780 0.0005 4.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8122 -99.9661 -101.1353 -0.6194 0.0019 -0.0006

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