GENERAL INFO

Title: methasulfocarb_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400512
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: -1501.83585497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2344 2.1427 0.3432 6.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8926 -104.0777 -107.7133 -5.2412 -9.5264 3.6061

JOB |

Energies

Energy Value Units
SCF Done: -1501.83585497 Eh
Zero-point correction 0.197373 Eh
Thermal correction to Energy 0.214394 Eh
Thermal correction to Enthalpy 0.215338 Eh
Thermal correction to Gibbs Free Energy 0.149432 Eh
Sum of electronic and zero-point Energies -1501.638482 Eh
Sum of electronic and thermal Energies -1501.621461 Eh
Sum of electronic and thermal Enthalpies -1501.620517 Eh
Sum of electronic and thermal Free Energies -1501.686423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2344 2.1427 0.3432 6.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8926 -104.0777 -107.7134 -5.2412 -9.5264 3.6061

JOB |

Energies

Energy Value Units
SCF Done: -1501.83585497 Eh

Energy Value Units
HF -1501.835855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2344 2.1427 0.3432 6.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8926 -104.0777 -107.7134 -5.2412 -9.5264 3.6061

JOB |

Energies

Energy Value Units
SCF Done: -1501.83585497 Eh

Energy Value Units
HF -1501.835855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2344 2.1427 0.3432 6.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8926 -104.0777 -107.7133 -5.2412 -9.5264 3.6061

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1501.94863280 Eh

Energy Value Units
HF -1501.9486328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9441 1.9009 0.3989 6.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8215 -103.5631 -106.9222 -4.8067 -9.5516 3.3346

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