GENERAL INFO

Title: ametryn_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403259
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: -1025.42617996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8530 -2.1334 0.2869 2.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2403 -95.4406 -102.1020 1.1741 -0.4393 -0.2732

JOB |

Energies

Energy Value Units
SCF Done: -1025.42617996 Eh
Zero-point correction 0.268218 Eh
Thermal correction to Energy 0.285291 Eh
Thermal correction to Enthalpy 0.286235 Eh
Thermal correction to Gibbs Free Energy 0.222455 Eh
Sum of electronic and zero-point Energies -1025.157962 Eh
Sum of electronic and thermal Energies -1025.140889 Eh
Sum of electronic and thermal Enthalpies -1025.139945 Eh
Sum of electronic and thermal Free Energies -1025.203725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8530 -2.1334 0.2869 2.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2403 -95.4406 -102.1020 1.1741 -0.4393 -0.2732

JOB |

Energies

Energy Value Units
SCF Done: -1025.42617996 Eh

Energy Value Units
HF -1025.42618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8530 -2.1334 0.2869 2.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2403 -95.4406 -102.1020 1.1741 -0.4393 -0.2732

JOB |

Energies

Energy Value Units
SCF Done: -1025.42617996 Eh

Energy Value Units
HF -1025.42618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8530 -2.1334 0.2869 2.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2403 -95.4406 -102.1020 1.1741 -0.4393 -0.2732

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1025.47641188 Eh

Energy Value Units
HF -1025.4764119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7954 -2.0769 0.2615 2.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3905 -95.0183 -101.7352 1.0888 -0.4192 -0.2386

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