GENERAL INFO

Title: 000175826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 2 O 4 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: -1653.91577825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1346 0.0827 2.0124 7.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1818 -135.4545 -142.3973 -0.8396 9.3775 -2.3670

JOB |

Energies

Energy Value Units
SCF Done: -1653.91568915 Eh
Zero-point correction 0.292373 Eh
Thermal correction to Energy 0.311744 Eh
Thermal correction to Enthalpy 0.312688 Eh
Thermal correction to Gibbs Free Energy 0.242845 Eh
Sum of electronic and zero-point Energies -1653.623316 Eh
Sum of electronic and thermal Energies -1653.603945 Eh
Sum of electronic and thermal Enthalpies -1653.603001 Eh
Sum of electronic and thermal Free Energies -1653.672845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1076 1.3669 -1.6048 7.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3665 -134.4301 -142.5366 4.9575 -8.2389 1.5360

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