GENERAL INFO

Title: Aldicarb_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388848
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: -933.490190846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3325 -2.4558 -0.6654 2.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3855 -78.4342 -82.9399 -1.8610 -5.1151 1.1992

JOB |

Energies

Energy Value Units
SCF Done: -933.490190846 Eh
Zero-point correction 0.212464 Eh
Thermal correction to Energy 0.227636 Eh
Thermal correction to Enthalpy 0.228580 Eh
Thermal correction to Gibbs Free Energy 0.168870 Eh
Sum of electronic and zero-point Energies -933.277727 Eh
Sum of electronic and thermal Energies -933.262555 Eh
Sum of electronic and thermal Enthalpies -933.261611 Eh
Sum of electronic and thermal Free Energies -933.321321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3325 -2.4558 -0.6654 2.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3855 -78.4342 -82.9399 -1.8610 -5.1151 1.1992

JOB |

Energies

Energy Value Units
SCF Done: -933.490190846 Eh

Energy Value Units
HF -933.4901908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3325 -2.4558 -0.6654 2.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3855 -78.4342 -82.9399 -1.8611 -5.1151 1.1992

JOB |

Energies

Energy Value Units
SCF Done: -933.490190846 Eh

Energy Value Units
HF -933.4901908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3325 -2.4558 -0.6654 2.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3855 -78.4342 -82.9399 -1.8611 -5.1151 1.1992

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -933.532627505 Eh

Energy Value Units
HF -933.5326275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2569 -2.4537 -0.6715 2.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6605 -78.2539 -82.5877 -2.0031 -5.0438 1.2383

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