GENERAL INFO

Title: 000021487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 6 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: -1423.09279678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0041 5.0882 -0.6013 6.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0951 -135.5169 -132.5566 -0.4463 8.2044 3.7140

JOB |

Energies

Energy Value Units
SCF Done: -1423.09281712 Eh
Zero-point correction 0.252475 Eh
Thermal correction to Energy 0.274885 Eh
Thermal correction to Enthalpy 0.275829 Eh
Thermal correction to Gibbs Free Energy 0.197325 Eh
Sum of electronic and zero-point Energies -1422.840342 Eh
Sum of electronic and thermal Energies -1422.817932 Eh
Sum of electronic and thermal Enthalpies -1422.816988 Eh
Sum of electronic and thermal Free Energies -1422.895492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9955 5.1128 -0.4258 6.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3674 -135.4588 -132.9667 0.6691 8.3043 3.5039

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