GENERAL INFO

Title: 000074797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1634.63199139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8784 -2.3634 -1.9875 4.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4913 -122.4814 -134.2665 15.4911 -23.8035 1.6697

JOB |

Energies

Energy Value Units
SCF Done: -1634.63197258 Eh
Zero-point correction 0.257749 Eh
Thermal correction to Energy 0.280106 Eh
Thermal correction to Enthalpy 0.281050 Eh
Thermal correction to Gibbs Free Energy 0.202030 Eh
Sum of electronic and zero-point Energies -1634.374223 Eh
Sum of electronic and thermal Energies -1634.351867 Eh
Sum of electronic and thermal Enthalpies -1634.350923 Eh
Sum of electronic and thermal Free Energies -1634.429942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0503 -1.8883 -2.1456 4.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1667 -120.3096 -134.4078 17.6050 -21.9987 2.4406

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