GENERAL INFO

Title: 000017571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 1 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: -1596.23227631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5422 -2.9632 -3.1423 6.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8401 -127.2169 -133.2830 15.1319 3.6032 5.6122

JOB |

Energies

Energy Value Units
SCF Done: -1596.23229121 Eh
Zero-point correction 0.226978 Eh
Thermal correction to Energy 0.246438 Eh
Thermal correction to Enthalpy 0.247382 Eh
Thermal correction to Gibbs Free Energy 0.175430 Eh
Sum of electronic and zero-point Energies -1596.005313 Eh
Sum of electronic and thermal Energies -1595.985854 Eh
Sum of electronic and thermal Enthalpies -1595.984909 Eh
Sum of electronic and thermal Free Energies -1596.056862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5734 -1.9200 -2.1291 6.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4688 -118.0601 -134.9340 8.2970 -1.9823 4.2122

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