GENERAL INFO

Title: 000002935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 6 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: -1193.60219140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2440 -0.0817 -4.1530 4.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0965 -109.6791 -83.6366 0.3974 0.6789 0.5889

JOB |

Energies

Energy Value Units
SCF Done: -1193.60219214 Eh
Zero-point correction 0.196750 Eh
Thermal correction to Energy 0.214949 Eh
Thermal correction to Enthalpy 0.215893 Eh
Thermal correction to Gibbs Free Energy 0.149218 Eh
Sum of electronic and zero-point Energies -1193.405443 Eh
Sum of electronic and thermal Energies -1193.387243 Eh
Sum of electronic and thermal Enthalpies -1193.386299 Eh
Sum of electronic and thermal Free Energies -1193.452975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9243 1.2971 3.4720 4.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6687 -106.9342 -87.1775 -1.3119 -3.0579 7.8901

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