GENERAL INFO

Title: 000179813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 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: -1294.28375816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5341 0.5123 1.8645 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0283 -131.6474 -112.7410 31.8559 1.5147 1.1141

JOB |

Energies

Energy Value Units
SCF Done: -1294.28362216 Eh
Zero-point correction 0.272514 Eh
Thermal correction to Energy 0.292904 Eh
Thermal correction to Enthalpy 0.293848 Eh
Thermal correction to Gibbs Free Energy 0.218769 Eh
Sum of electronic and zero-point Energies -1294.011108 Eh
Sum of electronic and thermal Energies -1293.990718 Eh
Sum of electronic and thermal Enthalpies -1293.989774 Eh
Sum of electronic and thermal Free Energies -1294.064853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7157 -1.8712 -0.0953 2.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3784 -112.2076 -116.2111 -8.1081 31.1270 -1.4405

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