GENERAL INFO

Title: 000268922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO5S
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: -1215.53763135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9070 -4.2319 0.6890 5.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4456 -103.6922 -103.6488 -6.9828 1.1804 -7.0319

JOB |

Energies

Energy Value Units
SCF Done: -1215.53768347 Eh
Zero-point correction 0.200986 Eh
Thermal correction to Energy 0.218466 Eh
Thermal correction to Enthalpy 0.219410 Eh
Thermal correction to Gibbs Free Energy 0.154240 Eh
Sum of electronic and zero-point Energies -1215.336697 Eh
Sum of electronic and thermal Energies -1215.319218 Eh
Sum of electronic and thermal Enthalpies -1215.318274 Eh
Sum of electronic and thermal Free Energies -1215.383443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1630 -4.5370 1.2530 5.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4633 -95.8372 -108.6471 7.6396 -3.5276 3.1125

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