GENERAL INFO

Title: ethoxysulfuron_CONF1290_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431436
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: -1726.60742471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0720 2.2002 2.2497 8.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9141 -161.0365 -162.9003 19.6154 3.4970 -4.2676

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742471 Eh
Zero-point correction 0.342220 Eh
Thermal correction to Energy 0.367777 Eh
Thermal correction to Enthalpy 0.368721 Eh
Thermal correction to Gibbs Free Energy 0.286303 Eh
Sum of electronic and zero-point Energies -1726.265205 Eh
Sum of electronic and thermal Energies -1726.239648 Eh
Sum of electronic and thermal Enthalpies -1726.238704 Eh
Sum of electronic and thermal Free Energies -1726.321122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0720 2.2002 2.2497 8.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9141 -161.0365 -162.9003 19.6154 3.4970 -4.2676

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742471 Eh

Energy Value Units
HF -1726.6074247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0720 2.2002 2.2497 8.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9141 -161.0365 -162.9003 19.6154 3.4970 -4.2676

JOB |

Energies

Energy Value Units
SCF Done: -1726.60742471 Eh

Energy Value Units
HF -1726.6074247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0720 2.2002 2.2497 8.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9141 -161.0365 -162.9003 19.6154 3.4970 -4.2676

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.76416558 Eh

Energy Value Units
HF -1726.7641656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8729 2.1716 2.2041 8.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2062 -160.1245 -162.1026 18.4706 3.7450 -4.4779

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