GENERAL INFO

Title: 000000834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1082.69526983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0261 -0.3331 0.3450 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1125 -88.1881 -88.6765 -11.3877 7.6902 2.3468

JOB |

Energies

Energy Value Units
SCF Done: -1082.69525091 Eh
Zero-point correction 0.219744 Eh
Thermal correction to Energy 0.236670 Eh
Thermal correction to Enthalpy 0.237614 Eh
Thermal correction to Gibbs Free Energy 0.173137 Eh
Sum of electronic and zero-point Energies -1082.475507 Eh
Sum of electronic and thermal Energies -1082.458581 Eh
Sum of electronic and thermal Enthalpies -1082.457637 Eh
Sum of electronic and thermal Free Energies -1082.522114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9700 0.6801 -0.3216 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7370 -92.2214 -86.9753 -11.9185 4.7418 1.8639

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