GENERAL INFO

Title: prometryne_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403078
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: -1064.75686540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3386 2.5324 -0.0981 3.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5481 -99.2745 -108.4854 8.4513 -0.3971 0.0705

JOB |

Energies

Energy Value Units
SCF Done: -1064.75686540 Eh
Zero-point correction 0.295963 Eh
Thermal correction to Energy 0.314419 Eh
Thermal correction to Enthalpy 0.315363 Eh
Thermal correction to Gibbs Free Energy 0.248505 Eh
Sum of electronic and zero-point Energies -1064.460903 Eh
Sum of electronic and thermal Energies -1064.442447 Eh
Sum of electronic and thermal Enthalpies -1064.441502 Eh
Sum of electronic and thermal Free Energies -1064.508360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3386 2.5324 -0.0981 3.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5481 -99.2745 -108.4854 8.4513 -0.3971 0.0705

JOB |

Energies

Energy Value Units
SCF Done: -1064.75686540 Eh

Energy Value Units
HF -1064.7568654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3386 2.5324 -0.0981 3.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5481 -99.2745 -108.4854 8.4513 -0.3971 0.0705

JOB |

Energies

Energy Value Units
SCF Done: -1064.75686540 Eh

Energy Value Units
HF -1064.7568654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3386 2.5324 -0.0981 3.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5481 -99.2745 -108.4854 8.4513 -0.3971 0.0705

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.80937538 Eh

Energy Value Units
HF -1064.8093754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2901 2.4420 -0.0935 3.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4857 -98.8531 -108.1265 8.2051 -0.3979 0.0219

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