GENERAL INFO

Title: 000000991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 1 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: -1558.39818356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8118 -0.4598 0.8685 7.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5214 -102.7724 -128.5854 2.9537 -1.9705 -0.2518

JOB |

Energies

Energy Value Units
SCF Done: -1558.39815116 Eh
Zero-point correction 0.235244 Eh
Thermal correction to Energy 0.255695 Eh
Thermal correction to Enthalpy 0.256640 Eh
Thermal correction to Gibbs Free Energy 0.181546 Eh
Sum of electronic and zero-point Energies -1558.162907 Eh
Sum of electronic and thermal Energies -1558.142456 Eh
Sum of electronic and thermal Enthalpies -1558.141512 Eh
Sum of electronic and thermal Free Energies -1558.216605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8052 -0.2596 -1.0022 7.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0330 -102.6399 -128.4252 -1.9491 -1.6240 0.4536

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