GENERAL INFO

Title: dimethametryn_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403168
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21N5S
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: -1104.08133837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 -2.1105 0.2120 2.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4563 -109.5061 -115.3991 1.3588 -1.4405 0.8040

JOB |

Energies

Energy Value Units
SCF Done: -1104.08133837 Eh
Zero-point correction 0.324960 Eh
Thermal correction to Energy 0.344641 Eh
Thermal correction to Enthalpy 0.345586 Eh
Thermal correction to Gibbs Free Energy 0.275608 Eh
Sum of electronic and zero-point Energies -1103.756378 Eh
Sum of electronic and thermal Energies -1103.736697 Eh
Sum of electronic and thermal Enthalpies -1103.735753 Eh
Sum of electronic and thermal Free Energies -1103.805731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 -2.1105 0.2120 2.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4564 -109.5061 -115.3991 1.3588 -1.4405 0.8040

JOB |

Energies

Energy Value Units
SCF Done: -1104.08133837 Eh

Energy Value Units
HF -1104.0813384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 -2.1105 0.2120 2.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4563 -109.5061 -115.3991 1.3588 -1.4405 0.8040

JOB |

Energies

Energy Value Units
SCF Done: -1104.08133837 Eh

Energy Value Units
HF -1104.0813384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 -2.1105 0.2120 2.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4563 -109.5061 -115.3991 1.3588 -1.4405 0.8040

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.13588640 Eh

Energy Value Units
HF -1104.1358864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6086 -2.0482 0.1895 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5857 -109.0634 -115.0470 1.4094 -1.3905 0.8235

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