GENERAL INFO

Title: 000182465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 5 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: -1117.15182812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9410 -9.2326 -0.6295 9.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4811 -99.4634 -96.3413 -1.6653 3.4219 -3.5831

JOB |

Energies

Energy Value Units
SCF Done: -1117.15183457 Eh
Zero-point correction 0.168933 Eh
Thermal correction to Energy 0.185310 Eh
Thermal correction to Enthalpy 0.186254 Eh
Thermal correction to Gibbs Free Energy 0.122170 Eh
Sum of electronic and zero-point Energies -1116.982902 Eh
Sum of electronic and thermal Energies -1116.966524 Eh
Sum of electronic and thermal Enthalpies -1116.965580 Eh
Sum of electronic and thermal Free Energies -1117.029665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1216 9.1814 -0.4941 9.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6310 -98.5843 -96.2650 -0.8422 -3.3421 3.2235

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