GENERAL INFO

Title: 000102950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1043.44087297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0313 -0.9903 -0.0026 0.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1136 -91.0204 -74.4062 0.1024 0.3179 0.2606

JOB |

Energies

Energy Value Units
SCF Done: -1043.44087334 Eh
Zero-point correction 0.191387 Eh
Thermal correction to Energy 0.207041 Eh
Thermal correction to Enthalpy 0.207985 Eh
Thermal correction to Gibbs Free Energy 0.146462 Eh
Sum of electronic and zero-point Energies -1043.249486 Eh
Sum of electronic and thermal Energies -1043.233832 Eh
Sum of electronic and thermal Enthalpies -1043.232888 Eh
Sum of electronic and thermal Free Energies -1043.294411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0269 0.0191 0.9902 0.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1082 -74.4072 -90.5871 -0.1974 -0.0186 0.0139

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