GENERAL INFO

Title: 000227734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO5S2
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: -1695.57921043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8536 -2.9259 -4.2670 5.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8265 -115.6021 -146.4608 1.7810 4.5823 12.5173

JOB |

Energies

Energy Value Units
SCF Done: -1695.57917730 Eh
Zero-point correction 0.323305 Eh
Thermal correction to Energy 0.348859 Eh
Thermal correction to Enthalpy 0.349803 Eh
Thermal correction to Gibbs Free Energy 0.261500 Eh
Sum of electronic and zero-point Energies -1695.255872 Eh
Sum of electronic and thermal Energies -1695.230318 Eh
Sum of electronic and thermal Enthalpies -1695.229374 Eh
Sum of electronic and thermal Free Energies -1695.317677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1271 -2.0238 -3.7148 5.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3300 -109.5401 -145.7398 -3.7133 6.4970 0.2680

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