GENERAL INFO

Title: amidosulfuron_CONF147_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431585
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H15N5O7S2
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: -1949.02795890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5383 2.0418 1.5833 3.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0750 -144.0607 -161.3883 -16.8446 -6.4208 -2.0226

JOB |

Energies

Energy Value Units
SCF Done: -1949.02795890 Eh
Zero-point correction 0.278725 Eh
Thermal correction to Energy 0.302660 Eh
Thermal correction to Enthalpy 0.303604 Eh
Thermal correction to Gibbs Free Energy 0.223979 Eh
Sum of electronic and zero-point Energies -1948.749233 Eh
Sum of electronic and thermal Energies -1948.725299 Eh
Sum of electronic and thermal Enthalpies -1948.724354 Eh
Sum of electronic and thermal Free Energies -1948.803980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5383 2.0418 1.5832 3.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0750 -144.0607 -161.3884 -16.8447 -6.4208 -2.0226

JOB |

Energies

Energy Value Units
SCF Done: -1949.02795890 Eh

Energy Value Units
HF -1949.0279589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5383 2.0418 1.5833 3.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0750 -144.0607 -161.3883 -16.8446 -6.4208 -2.0226

JOB |

Energies

Energy Value Units
SCF Done: -1949.02795890 Eh

Energy Value Units
HF -1949.0279589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5383 2.0418 1.5833 3.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0750 -144.0607 -161.3883 -16.8446 -6.4208 -2.0226

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1949.21900110 Eh

Energy Value Units
HF -1949.2190011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7067 2.1005 1.5203 3.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9920 -142.9323 -159.6903 -15.8819 -6.2502 -2.0202

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