GENERAL INFO

Title: ametryn_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403260
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17N5S
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: -1025.42618191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8626 -2.0976 -0.2273 2.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3521 -95.4521 -101.8266 -1.3746 1.3968 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -1025.42618191 Eh
Zero-point correction 0.268214 Eh
Thermal correction to Energy 0.285291 Eh
Thermal correction to Enthalpy 0.286235 Eh
Thermal correction to Gibbs Free Energy 0.222437 Eh
Sum of electronic and zero-point Energies -1025.157968 Eh
Sum of electronic and thermal Energies -1025.140891 Eh
Sum of electronic and thermal Enthalpies -1025.139947 Eh
Sum of electronic and thermal Free Energies -1025.203745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8626 -2.0976 -0.2273 2.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3522 -95.4521 -101.8266 -1.3746 1.3968 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -1025.42618191 Eh

Energy Value Units
HF -1025.4261819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8626 -2.0976 -0.2273 2.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3521 -95.4521 -101.8266 -1.3746 1.3968 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -1025.42618191 Eh

Energy Value Units
HF -1025.4261819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8626 -2.0976 -0.2273 2.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3521 -95.4521 -101.8266 -1.3746 1.3968 0.2685

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1025.47641288 Eh

Energy Value Units
HF -1025.4764129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8057 -2.0435 -0.2158 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5121 -95.0396 -101.4512 -1.2934 1.4283 0.3251

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