GENERAL INFO

Title: amidosulfuron_CONF157_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431583
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: -1949.02795899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 2.0410 1.5801 3.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0749 -144.0606 -161.3980 -16.8508 -6.4047 -2.0258

JOB |

Energies

Energy Value Units
SCF Done: -1949.02795899 Eh
Zero-point correction 0.278724 Eh
Thermal correction to Energy 0.302656 Eh
Thermal correction to Enthalpy 0.303600 Eh
Thermal correction to Gibbs Free Energy 0.223999 Eh
Sum of electronic and zero-point Energies -1948.749235 Eh
Sum of electronic and thermal Energies -1948.725303 Eh
Sum of electronic and thermal Enthalpies -1948.724359 Eh
Sum of electronic and thermal Free Energies -1948.803960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 2.0410 1.5801 3.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0749 -144.0606 -161.3980 -16.8508 -6.4047 -2.0258

JOB |

Energies

Energy Value Units
SCF Done: -1949.02795899 Eh

Energy Value Units
HF -1949.027959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 2.0410 1.5801 3.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0749 -144.0606 -161.3980 -16.8508 -6.4047 -2.0258

JOB |

Energies

Energy Value Units
SCF Done: -1949.02795899 Eh

Energy Value Units
HF -1949.027959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 2.0410 1.5801 3.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0749 -144.0606 -161.3980 -16.8508 -6.4047 -2.0258

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1949.21899173 Eh

Energy Value Units
HF -1949.2189917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7098 2.0998 1.5173 3.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9912 -142.9323 -159.6999 -15.8879 -6.2347 -2.0234

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