GENERAL INFO

Title: orthosulfamuron_CONF438_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227352
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20N6O6S
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: -1800.25607589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8580 5.3842 0.7215 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3086 -161.2755 -179.5384 -7.7124 -2.4018 -6.4968

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607589 Eh
Zero-point correction 0.377963 Eh
Thermal correction to Energy 0.405664 Eh
Thermal correction to Enthalpy 0.406608 Eh
Thermal correction to Gibbs Free Energy 0.319396 Eh
Sum of electronic and zero-point Energies -1799.878113 Eh
Sum of electronic and thermal Energies -1799.850412 Eh
Sum of electronic and thermal Enthalpies -1799.849468 Eh
Sum of electronic and thermal Free Energies -1799.936680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8580 5.3842 0.7215 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3086 -161.2755 -179.5384 -7.7124 -2.4018 -6.4968

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607589 Eh

Energy Value Units
HF -1800.2560759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8580 5.3842 0.7215 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3086 -161.2755 -179.5384 -7.7124 -2.4018 -6.4968

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607589 Eh

Energy Value Units
HF -1800.2560759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8580 5.3842 0.7215 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3086 -161.2755 -179.5384 -7.7124 -2.4018 -6.4968

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.41339684 Eh

Energy Value Units
HF -1800.4133968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7486 5.1539 0.7438 9.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1325 -160.6374 -178.4517 -7.6379 -2.2494 -6.2432

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