GENERAL INFO

Title: 000095013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1402.49539498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4327 -1.4692 2.9179 4.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7449 -100.5619 -97.4670 10.0310 15.8198 -0.0985

JOB |

Energies

Energy Value Units
SCF Done: -1402.49540140 Eh
Zero-point correction 0.142071 Eh
Thermal correction to Energy 0.157609 Eh
Thermal correction to Enthalpy 0.158553 Eh
Thermal correction to Gibbs Free Energy 0.097654 Eh
Sum of electronic and zero-point Energies -1402.353330 Eh
Sum of electronic and thermal Energies -1402.337793 Eh
Sum of electronic and thermal Enthalpies -1402.336848 Eh
Sum of electronic and thermal Free Energies -1402.397747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3902 -1.4605 2.9571 4.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2021 -100.7621 -98.2026 9.7985 15.8453 -0.2878

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