GENERAL INFO

Title: 000173680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 O 6 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: -1594.26850931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6677 2.4693 -0.5122 5.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2576 -104.4824 -127.6228 -17.9479 0.9201 4.4385

JOB |

Energies

Energy Value Units
SCF Done: -1594.26846726 Eh
Zero-point correction 0.210567 Eh
Thermal correction to Energy 0.231039 Eh
Thermal correction to Enthalpy 0.231984 Eh
Thermal correction to Gibbs Free Energy 0.158136 Eh
Sum of electronic and zero-point Energies -1594.057900 Eh
Sum of electronic and thermal Energies -1594.037428 Eh
Sum of electronic and thermal Enthalpies -1594.036484 Eh
Sum of electronic and thermal Free Energies -1594.110331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6445 2.4765 -0.6606 5.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8507 -104.6274 -127.4776 -18.8291 0.1623 4.9317

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