GENERAL INFO

Title: 000060941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1292.84140019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5616 1.4378 1.4926 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3545 -117.4314 -114.4975 2.6605 -5.8348 2.5838

JOB |

Energies

Energy Value Units
SCF Done: -1292.84136188 Eh
Zero-point correction 0.235638 Eh
Thermal correction to Energy 0.254779 Eh
Thermal correction to Enthalpy 0.255723 Eh
Thermal correction to Gibbs Free Energy 0.184353 Eh
Sum of electronic and zero-point Energies -1292.605724 Eh
Sum of electronic and thermal Energies -1292.586583 Eh
Sum of electronic and thermal Enthalpies -1292.585639 Eh
Sum of electronic and thermal Free Energies -1292.657009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6312 1.0221 -1.7398 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1997 -117.8081 -113.5729 -3.9319 -5.1514 -1.5409

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