GENERAL INFO

Title: 000005231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 4 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: -1081.45935307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2617 -3.6575 -1.8671 4.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3641 -90.2678 -89.4218 7.2388 -0.7733 -10.6290

JOB |

Energies

Energy Value Units
SCF Done: -1081.45936518 Eh
Zero-point correction 0.193650 Eh
Thermal correction to Energy 0.210609 Eh
Thermal correction to Enthalpy 0.211553 Eh
Thermal correction to Gibbs Free Energy 0.148140 Eh
Sum of electronic and zero-point Energies -1081.265715 Eh
Sum of electronic and thermal Energies -1081.248756 Eh
Sum of electronic and thermal Enthalpies -1081.247812 Eh
Sum of electronic and thermal Free Energies -1081.311225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9048 0.4978 1.7201 4.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5518 -83.9436 -90.0725 6.4348 9.3673 3.1608

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