GENERAL INFO

Title: 000080591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -945.224578331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1008 -3.4396 -0.0009 5.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9261 -71.9413 -68.9217 3.3899 0.0038 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -945.224578007 Eh
Zero-point correction 0.080101 Eh
Thermal correction to Energy 0.089886 Eh
Thermal correction to Enthalpy 0.090830 Eh
Thermal correction to Gibbs Free Energy 0.043773 Eh
Sum of electronic and zero-point Energies -945.144477 Eh
Sum of electronic and thermal Energies -945.134692 Eh
Sum of electronic and thermal Enthalpies -945.133748 Eh
Sum of electronic and thermal Free Energies -945.180805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1102 3.4282 0.0001 5.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0435 -71.1937 -68.9217 -3.8035 -0.0044 0.0000

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