GENERAL INFO

Title: terbutryne_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403011
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5S
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: -1064.75424738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1762 -0.9355 0.2320 3.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3385 -91.0227 -108.6922 -5.3383 1.2190 -1.0923

JOB |

Energies

Energy Value Units
SCF Done: -1064.75424738 Eh
Zero-point correction 0.296023 Eh
Thermal correction to Energy 0.314278 Eh
Thermal correction to Enthalpy 0.315222 Eh
Thermal correction to Gibbs Free Energy 0.249537 Eh
Sum of electronic and zero-point Energies -1064.458225 Eh
Sum of electronic and thermal Energies -1064.439969 Eh
Sum of electronic and thermal Enthalpies -1064.439025 Eh
Sum of electronic and thermal Free Energies -1064.504710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1762 -0.9355 0.2320 3.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3385 -91.0227 -108.6922 -5.3382 1.2190 -1.0923

JOB |

Energies

Energy Value Units
SCF Done: -1064.75424738 Eh

Energy Value Units
HF -1064.7542474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1762 -0.9355 0.2320 3.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3385 -91.0227 -108.6922 -5.3383 1.2190 -1.0923

JOB |

Energies

Energy Value Units
SCF Done: -1064.75424738 Eh

Energy Value Units
HF -1064.7542474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1762 -0.9355 0.2320 3.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3385 -91.0227 -108.6922 -5.3383 1.2190 -1.0923

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.80659931 Eh

Energy Value Units
HF -1064.8065993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0867 -0.8881 0.2164 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9290 -90.9344 -108.3154 -5.0265 1.1706 -1.1162

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