GENERAL INFO

Title: 000069012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42873
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: -1479.88179246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0716 2.1013 2.8781 7.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7338 -116.7092 -100.8269 11.1590 -9.8602 5.9725

JOB |

Energies

Energy Value Units
SCF Done: -1479.88175617 Eh
Zero-point correction 0.178170 Eh
Thermal correction to Energy 0.196215 Eh
Thermal correction to Enthalpy 0.197159 Eh
Thermal correction to Gibbs Free Energy 0.128455 Eh
Sum of electronic and zero-point Energies -1479.703586 Eh
Sum of electronic and thermal Energies -1479.685541 Eh
Sum of electronic and thermal Enthalpies -1479.684597 Eh
Sum of electronic and thermal Free Energies -1479.753301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3459 -1.2776 2.7674 7.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9615 -96.3848 -113.8001 2.8275 10.4706 -0.3247

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