GENERAL INFO

Title: terbutryne_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403010
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: -1064.75420315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8673 2.6418 0.1790 3.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5494 -99.4480 -108.7570 -8.5740 -0.4674 0.5476

JOB |

Energies

Energy Value Units
SCF Done: -1064.75420315 Eh
Zero-point correction 0.296028 Eh
Thermal correction to Energy 0.314283 Eh
Thermal correction to Enthalpy 0.315227 Eh
Thermal correction to Gibbs Free Energy 0.249538 Eh
Sum of electronic and zero-point Energies -1064.458175 Eh
Sum of electronic and thermal Energies -1064.439920 Eh
Sum of electronic and thermal Enthalpies -1064.438976 Eh
Sum of electronic and thermal Free Energies -1064.504665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8673 2.6418 0.1790 3.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5495 -99.4480 -108.7570 -8.5740 -0.4674 0.5476

JOB |

Energies

Energy Value Units
SCF Done: -1064.75420315 Eh

Energy Value Units
HF -1064.7542032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8673 2.6418 0.1790 3.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5494 -99.4480 -108.7570 -8.5740 -0.4674 0.5476

JOB |

Energies

Energy Value Units
SCF Done: -1064.75420315 Eh

Energy Value Units
HF -1064.7542032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8673 2.6418 0.1790 3.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5494 -99.4480 -108.7570 -8.5740 -0.4674 0.5476

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1064.80655755 Eh

Energy Value Units
HF -1064.8065575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8298 2.5454 0.1768 3.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5149 -99.0850 -108.3778 -8.3716 -0.4656 0.5956

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