GENERAL INFO

Title: 000288590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO3S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1312.00403471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7450 -2.0193 2.5329 7.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2152 -83.3344 -91.3950 0.5492 6.2722 3.9042

JOB |

Energies

Energy Value Units
SCF Done: -1312.00404507 Eh
Zero-point correction 0.192130 Eh
Thermal correction to Energy 0.207654 Eh
Thermal correction to Enthalpy 0.208599 Eh
Thermal correction to Gibbs Free Energy 0.147062 Eh
Sum of electronic and zero-point Energies -1311.811915 Eh
Sum of electronic and thermal Energies -1311.796391 Eh
Sum of electronic and thermal Enthalpies -1311.795447 Eh
Sum of electronic and thermal Free Energies -1311.856984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0679 1.6152 1.8462 7.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9202 -85.4172 -88.5829 0.8883 -6.4537 -4.2232

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