GENERAL INFO

Title: 000117741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 5 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: -1308.62340034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4627 -1.6182 -1.8347 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9121 -125.7252 -114.2421 -5.1935 -0.1650 4.5564

JOB |

Energies

Energy Value Units
SCF Done: -1308.62336719 Eh
Zero-point correction 0.216187 Eh
Thermal correction to Energy 0.237003 Eh
Thermal correction to Enthalpy 0.237947 Eh
Thermal correction to Gibbs Free Energy 0.162938 Eh
Sum of electronic and zero-point Energies -1308.407180 Eh
Sum of electronic and thermal Energies -1308.386364 Eh
Sum of electronic and thermal Enthalpies -1308.385420 Eh
Sum of electronic and thermal Free Energies -1308.460429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4684 -2.4240 0.2839 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1887 -115.4206 -124.2520 3.3523 2.4199 -5.0800

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