GENERAL INFO

Title: 000223583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO4S
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: -1026.23099577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 1.2435 -1.0132 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5657 -91.2836 -84.0859 -0.2085 -5.4084 -5.1154

JOB |

Energies

Energy Value Units
SCF Done: -1026.23101142 Eh
Zero-point correction 0.177521 Eh
Thermal correction to Energy 0.192343 Eh
Thermal correction to Enthalpy 0.193287 Eh
Thermal correction to Gibbs Free Energy 0.134861 Eh
Sum of electronic and zero-point Energies -1026.053490 Eh
Sum of electronic and thermal Energies -1026.038668 Eh
Sum of electronic and thermal Enthalpies -1026.037724 Eh
Sum of electronic and thermal Free Energies -1026.096151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1548 1.1166 1.2616 2.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5051 -92.8609 -81.9745 1.3840 -5.3513 3.8173

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