GENERAL INFO

Title: 000074384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 1 O 5 P 1 S 2
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: -1996.72090200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4707 -3.2842 -1.5762 5.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7142 -142.9378 -139.0610 15.5619 9.1498 -12.6367

JOB |

Energies

Energy Value Units
SCF Done: -1996.72085431 Eh
Zero-point correction 0.283277 Eh
Thermal correction to Energy 0.307483 Eh
Thermal correction to Enthalpy 0.308427 Eh
Thermal correction to Gibbs Free Energy 0.226001 Eh
Sum of electronic and zero-point Energies -1996.437577 Eh
Sum of electronic and thermal Energies -1996.413371 Eh
Sum of electronic and thermal Enthalpies -1996.412427 Eh
Sum of electronic and thermal Free Energies -1996.494854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2347 3.7975 -0.9492 5.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3673 -150.9445 -134.5117 17.2145 -5.5135 11.7504

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