GENERAL INFO

Title: ethoxysulfuron_CONF1225_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431439
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4O7S
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: -1726.60742465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0712 -2.1998 2.2511 8.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9144 -161.0355 -162.9001 19.6150 -3.4981 4.2634

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742465 Eh
Zero-point correction 0.342217 Eh
Thermal correction to Energy 0.367773 Eh
Thermal correction to Enthalpy 0.368717 Eh
Thermal correction to Gibbs Free Energy 0.286317 Eh
Sum of electronic and zero-point Energies -1726.265208 Eh
Sum of electronic and thermal Energies -1726.239652 Eh
Sum of electronic and thermal Enthalpies -1726.238708 Eh
Sum of electronic and thermal Free Energies -1726.321108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0712 -2.1998 2.2511 8.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9144 -161.0355 -162.9001 19.6150 -3.4981 4.2634

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742465 Eh

Energy Value Units
HF -1726.6074246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0712 -2.1998 2.2511 8.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9144 -161.0355 -162.9001 19.6150 -3.4981 4.2634

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742465 Eh

Energy Value Units
HF -1726.6074246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0712 -2.1998 2.2511 8.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9144 -161.0355 -162.9001 19.6150 -3.4981 4.2634

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.76416277 Eh

Energy Value Units
HF -1726.7641628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8721 -2.1712 2.2055 8.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2066 -160.1234 -162.1023 18.4703 -3.7460 4.4737

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