GENERAL INFO

Title: methasulfocarb_CONF39_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279973
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11NO4S2
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: -1501.83659792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8092 -0.4959 -0.4787 6.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2052 -108.9913 -107.0342 9.6022 0.7601 0.1726

JOB |

Energies

Energy Value Units
SCF Done: -1501.83659792 Eh
Zero-point correction 0.197055 Eh
Thermal correction to Energy 0.214288 Eh
Thermal correction to Enthalpy 0.215232 Eh
Thermal correction to Gibbs Free Energy 0.147418 Eh
Sum of electronic and zero-point Energies -1501.639543 Eh
Sum of electronic and thermal Energies -1501.622310 Eh
Sum of electronic and thermal Enthalpies -1501.621366 Eh
Sum of electronic and thermal Free Energies -1501.689180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8092 -0.4959 -0.4787 6.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2052 -108.9913 -107.0342 9.6022 0.7601 0.1726

JOB |

Energies

Energy Value Units
SCF Done: -1501.83659792 Eh

Energy Value Units
HF -1501.8365979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8092 -0.4959 -0.4787 6.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2052 -108.9913 -107.0342 9.6022 0.7601 0.1726

JOB |

Energies

Energy Value Units
SCF Done: -1501.83659792 Eh

Energy Value Units
HF -1501.8365979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8092 -0.4959 -0.4787 6.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2052 -108.9913 -107.0342 9.6022 0.7601 0.1726

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1501.94826439 Eh

Energy Value Units
HF -1501.9482644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7298 -0.5925 -0.4587 6.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9425 -107.9364 -106.3022 9.4715 0.7652 0.1767

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