GENERAL INFO

Title: 000072150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 4 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: -947.725539731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4195 -1.1652 0.8710 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5141 -81.5695 -72.5427 -4.4257 -1.8453 2.2858

JOB |

Energies

Energy Value Units
SCF Done: -947.725536424 Eh
Zero-point correction 0.127046 Eh
Thermal correction to Energy 0.138095 Eh
Thermal correction to Enthalpy 0.139039 Eh
Thermal correction to Gibbs Free Energy 0.088799 Eh
Sum of electronic and zero-point Energies -947.598490 Eh
Sum of electronic and thermal Energies -947.587442 Eh
Sum of electronic and thermal Enthalpies -947.586498 Eh
Sum of electronic and thermal Free Energies -947.636737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3858 1.1121 0.9874 2.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4633 -81.2605 -73.1525 -5.0607 1.1224 -3.2257

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