GENERAL INFO

Title: 000221128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130242
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: -946.275106638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1193 -3.6144 1.2997 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3562 -72.4373 -73.6378 12.0271 9.0066 1.3729

JOB |

Energies

Energy Value Units
SCF Done: -946.275119721 Eh
Zero-point correction 0.100042 Eh
Thermal correction to Energy 0.110856 Eh
Thermal correction to Enthalpy 0.111800 Eh
Thermal correction to Gibbs Free Energy 0.062752 Eh
Sum of electronic and zero-point Energies -946.175078 Eh
Sum of electronic and thermal Energies -946.164264 Eh
Sum of electronic and thermal Enthalpies -946.163320 Eh
Sum of electronic and thermal Free Energies -946.212368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0462 3.5502 1.5187 4.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9071 -72.0710 -74.1850 13.3478 -7.9802 -1.3649

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