GENERAL INFO

Title: 000132448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1196.80503834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1499 -5.8484 2.8659 6.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3290 -102.2816 -106.2941 -0.6147 -5.6147 0.7174

JOB |

Energies

Energy Value Units
SCF Done: -1196.80503652 Eh
Zero-point correction 0.236224 Eh
Thermal correction to Energy 0.254829 Eh
Thermal correction to Enthalpy 0.255774 Eh
Thermal correction to Gibbs Free Energy 0.187622 Eh
Sum of electronic and zero-point Energies -1196.568813 Eh
Sum of electronic and thermal Energies -1196.550207 Eh
Sum of electronic and thermal Enthalpies -1196.549263 Eh
Sum of electronic and thermal Free Energies -1196.617414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5742 -6.1550 -2.0541 6.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5137 -100.8908 -106.2497 -0.4323 -6.0884 -0.6730

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