GENERAL INFO

Title: 000200702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 2 O 5 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: -1537.62737527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8088 -1.8066 3.5475 4.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4589 -117.6260 -123.0622 -6.5838 -6.5754 1.6951

JOB |

Energies

Energy Value Units
SCF Done: -1537.62739321 Eh
Zero-point correction 0.238566 Eh
Thermal correction to Energy 0.258856 Eh
Thermal correction to Enthalpy 0.259800 Eh
Thermal correction to Gibbs Free Energy 0.186062 Eh
Sum of electronic and zero-point Energies -1537.388827 Eh
Sum of electronic and thermal Energies -1537.368537 Eh
Sum of electronic and thermal Enthalpies -1537.367593 Eh
Sum of electronic and thermal Free Energies -1537.441331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0307 -2.0487 -3.2858 4.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2255 -118.4639 -121.1185 5.2816 -6.2486 -1.4307

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