GENERAL INFO

Title: 000091364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 5 S 2
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: -1576.30460105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3934 -2.8636 -1.2727 8.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6136 -113.2056 -121.8211 -2.8502 -7.6460 0.5897

JOB |

Energies

Energy Value Units
SCF Done: -1576.30452154 Eh
Zero-point correction 0.215322 Eh
Thermal correction to Energy 0.234806 Eh
Thermal correction to Enthalpy 0.235750 Eh
Thermal correction to Gibbs Free Energy 0.163964 Eh
Sum of electronic and zero-point Energies -1576.089199 Eh
Sum of electronic and thermal Energies -1576.069715 Eh
Sum of electronic and thermal Enthalpies -1576.068771 Eh
Sum of electronic and thermal Free Energies -1576.140558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6243 1.8523 -1.7089 8.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9659 -114.0653 -121.2506 -1.9459 9.3126 -1.3967

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