GENERAL INFO

Title: 000065632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38387
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: -1462.28502336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3148 -0.8759 1.5222 2.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5554 -114.4789 -102.1659 -11.1397 9.7690 -2.7500

JOB |

Energies

Energy Value Units
SCF Done: -1462.28504016 Eh
Zero-point correction 0.189457 Eh
Thermal correction to Energy 0.205555 Eh
Thermal correction to Enthalpy 0.206499 Eh
Thermal correction to Gibbs Free Energy 0.142258 Eh
Sum of electronic and zero-point Energies -1462.095583 Eh
Sum of electronic and thermal Energies -1462.079485 Eh
Sum of electronic and thermal Enthalpies -1462.078541 Eh
Sum of electronic and thermal Free Energies -1462.142782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3700 0.9698 1.3725 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4232 -106.5800 -111.0485 4.8154 13.2790 7.0236

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