GENERAL INFO

Title: metosulam_CONF184_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431158
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13Cl2N5O4S
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: -2434.87616958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3993 9.2624 1.5454 10.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6660 -168.1647 -171.0601 2.7551 7.4533 -9.9499

JOB |

Energies

Energy Value Units
SCF Done: -2434.87616958 Eh
Zero-point correction 0.274600 Eh
Thermal correction to Energy 0.298794 Eh
Thermal correction to Enthalpy 0.299738 Eh
Thermal correction to Gibbs Free Energy 0.219029 Eh
Sum of electronic and zero-point Energies -2434.601570 Eh
Sum of electronic and thermal Energies -2434.577376 Eh
Sum of electronic and thermal Enthalpies -2434.576432 Eh
Sum of electronic and thermal Free Energies -2434.657141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3993 9.2624 1.5454 10.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6660 -168.1647 -171.0601 2.7551 7.4533 -9.9499

JOB |

Energies

Energy Value Units
SCF Done: -2434.87616958 Eh

Energy Value Units
HF -2434.8761696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3993 9.2624 1.5454 10.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6660 -168.1647 -171.0601 2.7551 7.4533 -9.9499

JOB |

Energies

Energy Value Units
SCF Done: -2434.87616958 Eh

Energy Value Units
HF -2434.8761696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3993 9.2624 1.5454 10.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6660 -168.1647 -171.0601 2.7551 7.4533 -9.9499

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2435.02312091 Eh

Energy Value Units
HF -2435.0231209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2339 9.0104 1.4866 10.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3956 -167.2951 -169.8996 2.2631 7.3011 -9.9015

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