GENERAL INFO

Title: 000004130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1479.88175848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3083 -0.7486 0.6121 7.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8786 -92.7634 -115.9530 3.7668 -2.2167 2.5490

JOB |

Energies

Energy Value Units
SCF Done: -1479.88170556 Eh
Zero-point correction 0.179347 Eh
Thermal correction to Energy 0.197083 Eh
Thermal correction to Enthalpy 0.198027 Eh
Thermal correction to Gibbs Free Energy 0.130358 Eh
Sum of electronic and zero-point Energies -1479.702359 Eh
Sum of electronic and thermal Energies -1479.684623 Eh
Sum of electronic and thermal Enthalpies -1479.683679 Eh
Sum of electronic and thermal Free Energies -1479.751347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2909 -0.7312 -0.8081 7.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9166 -92.9268 -115.6411 -3.6471 -1.7113 -3.5068

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