GENERAL INFO

Title: Aldicarb_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388849
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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: -933.492635722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6373 1.5778 4.0044 5.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8472 -76.3338 -83.1074 -9.0936 -10.1184 -1.9022

JOB |

Energies

Energy Value Units
SCF Done: -933.492635722 Eh
Zero-point correction 0.212613 Eh
Thermal correction to Energy 0.227693 Eh
Thermal correction to Enthalpy 0.228637 Eh
Thermal correction to Gibbs Free Energy 0.169393 Eh
Sum of electronic and zero-point Energies -933.280023 Eh
Sum of electronic and thermal Energies -933.264943 Eh
Sum of electronic and thermal Enthalpies -933.263999 Eh
Sum of electronic and thermal Free Energies -933.323243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6373 1.5778 4.0044 5.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8472 -76.3338 -83.1074 -9.0936 -10.1184 -1.9022

JOB |

Energies

Energy Value Units
SCF Done: -933.492635722 Eh

Energy Value Units
HF -933.4926357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6373 1.5778 4.0044 5.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8473 -76.3338 -83.1074 -9.0936 -10.1184 -1.9022

JOB |

Energies

Energy Value Units
SCF Done: -933.492635722 Eh

Energy Value Units
HF -933.4926357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6373 1.5778 4.0044 5.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8473 -76.3338 -83.1074 -9.0936 -10.1184 -1.9022

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.535460984 Eh

Energy Value Units
HF -933.535461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6711 1.5138 3.8707 4.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6797 -76.1322 -82.7654 -8.8539 -9.8151 -1.7790

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