GENERAL INFO

Title: 000186326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 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: -1104.71600150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 -1.2776 -1.0890 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9820 -93.7150 -91.4964 -1.5859 -1.0674 5.3843

JOB |

Energies

Energy Value Units
SCF Done: -1104.71604822 Eh
Zero-point correction 0.235012 Eh
Thermal correction to Energy 0.253278 Eh
Thermal correction to Enthalpy 0.254222 Eh
Thermal correction to Gibbs Free Energy 0.185492 Eh
Sum of electronic and zero-point Energies -1104.481036 Eh
Sum of electronic and thermal Energies -1104.462771 Eh
Sum of electronic and thermal Enthalpies -1104.461826 Eh
Sum of electronic and thermal Free Energies -1104.530556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0770 -2.5574 1.0750 3.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9652 -96.2024 -91.5506 -6.1337 1.6172 -5.2241

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