GENERAL INFO

Title: 000211645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3S2
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: -1427.57341128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0777 -2.8494 1.0137 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7342 -111.3330 -107.9350 6.5359 -0.9233 9.3839

JOB |

Energies

Energy Value Units
SCF Done: -1427.57336248 Eh
Zero-point correction 0.234991 Eh
Thermal correction to Energy 0.252151 Eh
Thermal correction to Enthalpy 0.253095 Eh
Thermal correction to Gibbs Free Energy 0.189430 Eh
Sum of electronic and zero-point Energies -1427.338371 Eh
Sum of electronic and thermal Energies -1427.321212 Eh
Sum of electronic and thermal Enthalpies -1427.320268 Eh
Sum of electronic and thermal Free Energies -1427.383933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2459 -2.8301 -0.2783 4.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7667 -116.1606 -103.1220 9.2995 0.8295 4.2129

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