GENERAL INFO

Title: 000084575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 4 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: -1461.90872224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1874 -0.8414 -0.9011 4.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9993 -121.7837 -110.2067 -1.4970 7.4196 5.7965

JOB |

Energies

Energy Value Units
SCF Done: -1461.90864977 Eh
Zero-point correction 0.181310 Eh
Thermal correction to Energy 0.199012 Eh
Thermal correction to Enthalpy 0.199957 Eh
Thermal correction to Gibbs Free Energy 0.133759 Eh
Sum of electronic and zero-point Energies -1461.727340 Eh
Sum of electronic and thermal Energies -1461.709637 Eh
Sum of electronic and thermal Enthalpies -1461.708693 Eh
Sum of electronic and thermal Free Energies -1461.774891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1258 -1.4019 0.2663 4.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9176 -119.5638 -109.4458 5.8359 10.6990 -6.1134

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