GENERAL INFO

Title: 000122430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1118.21210879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5050 1.6499 -5.0065 7.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1084 -81.1376 -96.5918 4.7366 14.1795 -0.9904

JOB |

Energies

Energy Value Units
SCF Done: -1118.21212893 Eh
Zero-point correction 0.179527 Eh
Thermal correction to Energy 0.195127 Eh
Thermal correction to Enthalpy 0.196071 Eh
Thermal correction to Gibbs Free Energy 0.136216 Eh
Sum of electronic and zero-point Energies -1118.032602 Eh
Sum of electronic and thermal Energies -1118.017002 Eh
Sum of electronic and thermal Enthalpies -1118.016058 Eh
Sum of electronic and thermal Free Energies -1118.075913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5287 1.4318 5.0473 7.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3300 -81.3676 -97.0462 -6.3620 13.3199 1.8095

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