GENERAL INFO

Title: pyriftalid_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430999
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14N2O4S
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: -1388.96204207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1469 -0.5229 -3.1669 5.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4724 -131.5593 -140.6811 4.6597 -6.3294 -0.2700

JOB |

Energies

Energy Value Units
SCF Done: -1388.96204207 Eh
Zero-point correction 0.272181 Eh
Thermal correction to Energy 0.292162 Eh
Thermal correction to Enthalpy 0.293106 Eh
Thermal correction to Gibbs Free Energy 0.222678 Eh
Sum of electronic and zero-point Energies -1388.689861 Eh
Sum of electronic and thermal Energies -1388.669880 Eh
Sum of electronic and thermal Enthalpies -1388.668936 Eh
Sum of electronic and thermal Free Energies -1388.739364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1469 -0.5229 -3.1669 5.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4724 -131.5593 -140.6811 4.6597 -6.3294 -0.2700

JOB |

Energies

Energy Value Units
SCF Done: -1388.96204207 Eh

Energy Value Units
HF -1388.9620421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1469 -0.5229 -3.1669 5.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4724 -131.5593 -140.6811 4.6597 -6.3294 -0.2700

JOB |

Energies

Energy Value Units
SCF Done: -1388.96204207 Eh

Energy Value Units
HF -1388.9620421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1469 -0.5229 -3.1669 5.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4724 -131.5593 -140.6811 4.6597 -6.3294 -0.2700

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.04217792 Eh

Energy Value Units
HF -1389.0421779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0236 -0.3690 -3.0676 5.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4649 -130.9413 -140.0625 4.1289 -5.8500 -0.3310

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