GENERAL INFO

Title: 000108218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1081.54296557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8026 -0.5878 6.2720 6.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7559 -92.3671 -89.6701 6.5475 1.2143 -1.1160

JOB |

Energies

Energy Value Units
SCF Done: -1081.54295440 Eh
Zero-point correction 0.196846 Eh
Thermal correction to Energy 0.213722 Eh
Thermal correction to Enthalpy 0.214666 Eh
Thermal correction to Gibbs Free Energy 0.148713 Eh
Sum of electronic and zero-point Energies -1081.346108 Eh
Sum of electronic and thermal Energies -1081.329233 Eh
Sum of electronic and thermal Enthalpies -1081.328289 Eh
Sum of electronic and thermal Free Energies -1081.394242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7816 -0.0125 -6.3057 6.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5545 -90.2485 -90.5573 -8.6579 0.0561 -1.8960

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