GENERAL INFO

Title: 000182882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113682
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: -1043.46038282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7359 1.6160 -5.5645 5.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8043 -88.1292 -79.3359 8.8283 5.4774 -2.9915

JOB |

Energies

Energy Value Units
SCF Done: -1043.46030053 Eh
Zero-point correction 0.192059 Eh
Thermal correction to Energy 0.206926 Eh
Thermal correction to Enthalpy 0.207870 Eh
Thermal correction to Gibbs Free Energy 0.150880 Eh
Sum of electronic and zero-point Energies -1043.268241 Eh
Sum of electronic and thermal Energies -1043.253375 Eh
Sum of electronic and thermal Enthalpies -1043.252430 Eh
Sum of electronic and thermal Free Energies -1043.309420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8736 1.0144 5.6848 5.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5726 -88.5626 -77.8840 -9.2561 3.7836 0.1861

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