GENERAL INFO

Title: 000084073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1121.95074446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8495 0.2811 2.6028 2.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8627 -92.1910 -100.9353 2.4635 2.4163 -4.1804

JOB |

Energies

Energy Value Units
SCF Done: -1121.95078170 Eh
Zero-point correction 0.248019 Eh
Thermal correction to Energy 0.266400 Eh
Thermal correction to Enthalpy 0.267344 Eh
Thermal correction to Gibbs Free Energy 0.198570 Eh
Sum of electronic and zero-point Energies -1121.702763 Eh
Sum of electronic and thermal Energies -1121.684382 Eh
Sum of electronic and thermal Enthalpies -1121.683437 Eh
Sum of electronic and thermal Free Energies -1121.752212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9092 -1.3216 -2.2363 2.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7744 -96.8760 -95.9513 -4.2616 -1.5138 -5.4802

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