GENERAL INFO

Title: 000187131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -1179.88929387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2600 0.1041 -3.8942 4.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1312 -97.3009 -102.4363 3.2495 2.5509 -3.3718

JOB |

Energies

Energy Value Units
SCF Done: -1179.88932852 Eh
Zero-point correction 0.239713 Eh
Thermal correction to Energy 0.259298 Eh
Thermal correction to Enthalpy 0.260242 Eh
Thermal correction to Gibbs Free Energy 0.185928 Eh
Sum of electronic and zero-point Energies -1179.649615 Eh
Sum of electronic and thermal Energies -1179.630031 Eh
Sum of electronic and thermal Enthalpies -1179.629086 Eh
Sum of electronic and thermal Free Energies -1179.703400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2364 -0.6474 3.8554 4.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9454 -99.2874 -101.2688 -4.5746 2.1130 4.7367

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