GENERAL INFO

Title: 000100788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81257
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: -1232.72714033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4131 1.3262 -2.0453 4.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0194 -107.7603 -98.0534 -1.9920 11.6162 9.3562

JOB |

Energies

Energy Value Units
SCF Done: -1232.72714555 Eh
Zero-point correction 0.214425 Eh
Thermal correction to Energy 0.231581 Eh
Thermal correction to Enthalpy 0.232525 Eh
Thermal correction to Gibbs Free Energy 0.168089 Eh
Sum of electronic and zero-point Energies -1232.512720 Eh
Sum of electronic and thermal Energies -1232.495565 Eh
Sum of electronic and thermal Enthalpies -1232.494621 Eh
Sum of electronic and thermal Free Energies -1232.559057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5157 -0.8951 2.1040 4.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4418 -104.0336 -102.7229 -0.7273 -12.7057 10.5850

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