GENERAL INFO

Title: 000122084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -1236.12438943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5720 0.4143 0.4949 5.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5207 -114.1674 -118.4471 2.7576 -19.2708 -7.1165

JOB |

Energies

Energy Value Units
SCF Done: -1236.12442057 Eh
Zero-point correction 0.266177 Eh
Thermal correction to Energy 0.285134 Eh
Thermal correction to Enthalpy 0.286079 Eh
Thermal correction to Gibbs Free Energy 0.217297 Eh
Sum of electronic and zero-point Energies -1235.858243 Eh
Sum of electronic and thermal Energies -1235.839286 Eh
Sum of electronic and thermal Enthalpies -1235.838342 Eh
Sum of electronic and thermal Free Energies -1235.907123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3843 -1.4242 0.6630 5.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5758 -113.9048 -120.9028 4.1105 18.7074 1.9242

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