GENERAL INFO

Title: 000100211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 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: -1104.74373440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7846 1.5001 0.6145 5.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9880 -92.3269 -94.7218 1.2296 13.6550 -2.6106

JOB |

Energies

Energy Value Units
SCF Done: -1104.74379076 Eh
Zero-point correction 0.247141 Eh
Thermal correction to Energy 0.265896 Eh
Thermal correction to Enthalpy 0.266841 Eh
Thermal correction to Gibbs Free Energy 0.198721 Eh
Sum of electronic and zero-point Energies -1104.496650 Eh
Sum of electronic and thermal Energies -1104.477894 Eh
Sum of electronic and thermal Enthalpies -1104.476950 Eh
Sum of electronic and thermal Free Energies -1104.545070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7009 -1.7936 -0.4517 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7717 -93.9525 -94.3037 -4.5072 -13.5111 -3.6207

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