GENERAL INFO

Title: 000022452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1462.34613634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6605 -5.0434 -0.3989 6.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6520 -141.6039 -138.9013 0.5083 -8.9763 -3.7281

JOB |

Energies

Energy Value Units
SCF Done: -1462.34614074 Eh
Zero-point correction 0.280647 Eh
Thermal correction to Energy 0.304367 Eh
Thermal correction to Enthalpy 0.305311 Eh
Thermal correction to Gibbs Free Energy 0.222920 Eh
Sum of electronic and zero-point Energies -1462.065494 Eh
Sum of electronic and thermal Energies -1462.041774 Eh
Sum of electronic and thermal Enthalpies -1462.040830 Eh
Sum of electronic and thermal Free Energies -1462.123221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5746 5.1220 -0.3987 6.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4844 -141.9096 -139.6840 2.4000 8.8742 3.6370

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