GENERAL INFO

Title: 000201000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 O 6 P 1 S 1
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: -1713.11299788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5776 -3.4485 5.9565 7.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5103 -130.7310 -144.9563 18.7257 12.1592 0.5236

JOB |

Energies

Energy Value Units
SCF Done: -1713.11286265 Eh
Zero-point correction 0.312758 Eh
Thermal correction to Energy 0.337127 Eh
Thermal correction to Enthalpy 0.338071 Eh
Thermal correction to Gibbs Free Energy 0.257317 Eh
Sum of electronic and zero-point Energies -1712.800105 Eh
Sum of electronic and thermal Energies -1712.775736 Eh
Sum of electronic and thermal Enthalpies -1712.774792 Eh
Sum of electronic and thermal Free Energies -1712.855546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5698 5.6911 3.8779 7.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2710 -136.6413 -145.0677 14.0880 -17.4515 -4.1363

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