GENERAL INFO

Title: prometryne_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403077
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: -1064.75699953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 2.5163 -0.0021 3.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8121 -99.0854 -108.3977 8.5514 1.2211 -0.2553

JOB |

Energies

Energy Value Units
SCF Done: -1064.75699953 Eh
Zero-point correction 0.295974 Eh
Thermal correction to Energy 0.314422 Eh
Thermal correction to Enthalpy 0.315366 Eh
Thermal correction to Gibbs Free Energy 0.248592 Eh
Sum of electronic and zero-point Energies -1064.461026 Eh
Sum of electronic and thermal Energies -1064.442578 Eh
Sum of electronic and thermal Enthalpies -1064.441634 Eh
Sum of electronic and thermal Free Energies -1064.508408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 2.5163 -0.0021 3.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8121 -99.0854 -108.3977 8.5514 1.2211 -0.2553

JOB |

Energies

Energy Value Units
SCF Done: -1064.75699953 Eh

Energy Value Units
HF -1064.7569995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 2.5163 -0.0021 3.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8121 -99.0854 -108.3977 8.5514 1.2211 -0.2553

JOB |

Energies

Energy Value Units
SCF Done: -1064.75699953 Eh

Energy Value Units
HF -1064.7569995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 2.5163 -0.0021 3.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8121 -99.0854 -108.3977 8.5514 1.2211 -0.2553

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.80954845 Eh

Energy Value Units
HF -1064.8095484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3282 2.4252 -0.0217 3.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7492 -98.6752 -108.0354 8.2997 1.2426 -0.2723

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