GENERAL INFO

Title: Thiocyclam_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343325
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H11NS3
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: -1446.63071343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5197 0.1418 -1.7752 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9504 -80.9088 -76.7805 -1.6095 0.4096 0.0419

JOB |

Energies

Energy Value Units
SCF Done: -1446.63071343 Eh
Zero-point correction 0.161559 Eh
Thermal correction to Energy 0.172115 Eh
Thermal correction to Enthalpy 0.173059 Eh
Thermal correction to Gibbs Free Energy 0.125387 Eh
Sum of electronic and zero-point Energies -1446.469154 Eh
Sum of electronic and thermal Energies -1446.458598 Eh
Sum of electronic and thermal Enthalpies -1446.457654 Eh
Sum of electronic and thermal Free Energies -1446.505327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5197 0.1418 -1.7752 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9504 -80.9088 -76.7805 -1.6095 0.4096 0.0419

JOB |

Energies

Energy Value Units
SCF Done: -1446.63071343 Eh

Energy Value Units
HF -1446.6307134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5197 0.1418 -1.7752 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9504 -80.9088 -76.7805 -1.6095 0.4096 0.0419

JOB |

Energies

Energy Value Units
SCF Done: -1446.63071343 Eh

Energy Value Units
HF -1446.6307134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5197 0.1418 -1.7752 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9504 -80.9088 -76.7805 -1.6095 0.4096 0.0419

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1446.67252046 Eh

Energy Value Units
HF -1446.6725205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4526 0.1147 -1.6973 2.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5473 -80.1026 -76.4014 -1.5337 0.3834 0.0348

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