GENERAL INFO

Title: 000003329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1293.98530807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4568 -1.5100 -0.4591 2.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6566 -115.4707 -120.4673 -0.4848 16.0045 -4.5599

JOB |

Energies

Energy Value Units
SCF Done: -1293.98528052 Eh
Zero-point correction 0.259036 Eh
Thermal correction to Energy 0.278022 Eh
Thermal correction to Enthalpy 0.278966 Eh
Thermal correction to Gibbs Free Energy 0.210507 Eh
Sum of electronic and zero-point Energies -1293.726244 Eh
Sum of electronic and thermal Energies -1293.707258 Eh
Sum of electronic and thermal Enthalpies -1293.706314 Eh
Sum of electronic and thermal Free Energies -1293.774773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4029 -1.6005 -0.4373 2.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8081 -116.0874 -120.2771 0.2817 15.8259 -5.2405

Report data Creative Commons License
This HTML file Creative Commons License