GENERAL INFO

Title: 000084118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55071
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: -1558.39767872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1411 -1.2427 -0.7765 7.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0311 -104.0169 -128.7231 9.2525 2.6455 1.1674

JOB |

Energies

Energy Value Units
SCF Done: -1558.39768019 Eh
Zero-point correction 0.234545 Eh
Thermal correction to Energy 0.255046 Eh
Thermal correction to Enthalpy 0.255990 Eh
Thermal correction to Gibbs Free Energy 0.181336 Eh
Sum of electronic and zero-point Energies -1558.163135 Eh
Sum of electronic and thermal Energies -1558.142634 Eh
Sum of electronic and thermal Enthalpies -1558.141690 Eh
Sum of electronic and thermal Free Energies -1558.216344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1641 -0.9172 -0.9866 7.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2683 -103.6388 -128.4603 8.5265 2.8507 2.3680

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