GENERAL INFO

Title: 000120996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 5 S 2
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: -1537.22870115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2525 -1.7440 0.0937 9.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3876 -107.9571 -112.8283 -10.8341 7.9943 1.2164

JOB |

Energies

Energy Value Units
SCF Done: -1537.22865744 Eh
Zero-point correction 0.189648 Eh
Thermal correction to Energy 0.207138 Eh
Thermal correction to Enthalpy 0.208082 Eh
Thermal correction to Gibbs Free Energy 0.144498 Eh
Sum of electronic and zero-point Energies -1537.039010 Eh
Sum of electronic and thermal Energies -1537.021519 Eh
Sum of electronic and thermal Enthalpies -1537.020575 Eh
Sum of electronic and thermal Free Energies -1537.084160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9854 2.6225 1.0245 9.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2320 -107.1028 -111.2580 11.7776 -2.7807 3.0064

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