GENERAL INFO

Title: pyributicarb_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299482
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22N2O2S
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: -1357.63473793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 -2.3313 -0.5790 2.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2092 -150.6737 -139.7171 7.5745 0.2956 2.0480

JOB |

Energies

Energy Value Units
SCF Done: -1357.63473793 Eh
Zero-point correction 0.369726 Eh
Thermal correction to Energy 0.392643 Eh
Thermal correction to Enthalpy 0.393587 Eh
Thermal correction to Gibbs Free Energy 0.314473 Eh
Sum of electronic and zero-point Energies -1357.265012 Eh
Sum of electronic and thermal Energies -1357.242095 Eh
Sum of electronic and thermal Enthalpies -1357.241151 Eh
Sum of electronic and thermal Free Energies -1357.320265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 -2.3313 -0.5790 2.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2092 -150.6737 -139.7171 7.5745 0.2956 2.0480

JOB |

Energies

Energy Value Units
SCF Done: -1357.63473793 Eh

Energy Value Units
HF -1357.6347379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 -2.3313 -0.5790 2.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2092 -150.6737 -139.7172 7.5745 0.2956 2.0480

JOB |

Energies

Energy Value Units
SCF Done: -1357.63473793 Eh

Energy Value Units
HF -1357.6347379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0550 -2.3313 -0.5790 2.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2092 -150.6737 -139.7172 7.5745 0.2956 2.0480

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.70834922 Eh

Energy Value Units
HF -1357.7083492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1184 -2.3676 -0.5591 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7946 -150.3284 -139.7712 6.8847 0.4235 1.9651

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