GENERAL INFO

Title: 000101205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1232.73598554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4424 3.2516 -2.7691 4.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1858 -108.3861 -100.8998 -3.6892 11.6793 4.8356

JOB |

Energies

Energy Value Units
SCF Done: -1232.73596510 Eh
Zero-point correction 0.214674 Eh
Thermal correction to Energy 0.231368 Eh
Thermal correction to Enthalpy 0.232312 Eh
Thermal correction to Gibbs Free Energy 0.169151 Eh
Sum of electronic and zero-point Energies -1232.521291 Eh
Sum of electronic and thermal Energies -1232.504598 Eh
Sum of electronic and thermal Enthalpies -1232.503653 Eh
Sum of electronic and thermal Free Energies -1232.566814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3737 1.9369 -3.8135 4.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6988 -104.2111 -104.1380 0.9730 11.6584 6.2802

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