GENERAL INFO

Title: 000112031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 5 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: -984.613278591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1126 -1.5461 4.6314 4.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3955 -64.0348 -72.3811 0.2761 4.6192 3.3354

JOB |

Energies

Energy Value Units
SCF Done: -984.613244169 Eh
Zero-point correction 0.119930 Eh
Thermal correction to Energy 0.131539 Eh
Thermal correction to Enthalpy 0.132483 Eh
Thermal correction to Gibbs Free Energy 0.082777 Eh
Sum of electronic and zero-point Energies -984.493315 Eh
Sum of electronic and thermal Energies -984.481706 Eh
Sum of electronic and thermal Enthalpies -984.480761 Eh
Sum of electronic and thermal Free Energies -984.530467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1959 -1.1985 4.7311 4.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1792 -64.1242 -72.7672 -4.1052 2.1720 3.1259

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