GENERAL INFO

Title: 000221129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5NO4S
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: -946.279266780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2853 -0.0655 -1.3683 1.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1068 -66.3000 -73.8516 -0.0506 8.5618 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -946.279256215 Eh
Zero-point correction 0.100206 Eh
Thermal correction to Energy 0.110989 Eh
Thermal correction to Enthalpy 0.111933 Eh
Thermal correction to Gibbs Free Energy 0.062952 Eh
Sum of electronic and zero-point Energies -946.179050 Eh
Sum of electronic and thermal Energies -946.168267 Eh
Sum of electronic and thermal Enthalpies -946.167323 Eh
Sum of electronic and thermal Free Energies -946.216304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2443 -0.0174 1.3776 1.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4806 -66.3066 -74.4357 -0.0943 8.6141 -0.0372

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