GENERAL INFO

Title: 000113074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1140.14804948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.8530 1.7992 -0.5837 21.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5875 -94.3712 -109.2484 -16.9418 -2.8811 2.2790

JOB |

Energies

Energy Value Units
SCF Done: -1140.14802795 Eh
Zero-point correction 0.196709 Eh
Thermal correction to Energy 0.212738 Eh
Thermal correction to Enthalpy 0.213682 Eh
Thermal correction to Gibbs Free Energy 0.152027 Eh
Sum of electronic and zero-point Energies -1139.951319 Eh
Sum of electronic and thermal Energies -1139.935290 Eh
Sum of electronic and thermal Enthalpies -1139.934346 Eh
Sum of electronic and thermal Free Energies -1139.996001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.9127 -0.9655 -0.1887 21.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1560 -92.8476 -109.3999 -13.2055 3.4558 -1.8254

Report data Creative Commons License
This HTML file Creative Commons License