GENERAL INFO

Title: 000205847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12NO4PS
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: -1367.90306393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6787 -1.8319 0.5285 2.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0466 -85.1118 -106.1370 2.0465 3.0682 2.6665

JOB |

Energies

Energy Value Units
SCF Done: -1367.90308899 Eh
Zero-point correction 0.191313 Eh
Thermal correction to Energy 0.207297 Eh
Thermal correction to Enthalpy 0.208241 Eh
Thermal correction to Gibbs Free Energy 0.145608 Eh
Sum of electronic and zero-point Energies -1367.711776 Eh
Sum of electronic and thermal Energies -1367.695792 Eh
Sum of electronic and thermal Enthalpies -1367.694848 Eh
Sum of electronic and thermal Free Energies -1367.757481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 -2.4469 -0.6021 2.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7163 -81.5320 -105.7793 -3.8109 -2.4384 -2.7286

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