GENERAL INFO

Title: 000156373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -1347.96976072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6520 4.4791 -3.8813 6.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5455 -131.9470 -120.9041 3.5309 7.9426 -0.2430

JOB |

Energies

Energy Value Units
SCF Done: -1347.96973734 Eh
Zero-point correction 0.253624 Eh
Thermal correction to Energy 0.272879 Eh
Thermal correction to Enthalpy 0.273823 Eh
Thermal correction to Gibbs Free Energy 0.203876 Eh
Sum of electronic and zero-point Energies -1347.716114 Eh
Sum of electronic and thermal Energies -1347.696859 Eh
Sum of electronic and thermal Enthalpies -1347.695914 Eh
Sum of electronic and thermal Free Energies -1347.765861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 -1.8048 -5.7595 6.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3279 -123.1462 -130.7502 7.9982 -2.9213 3.7154

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