GENERAL INFO

Title: 000135518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1311.24316451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8954 -0.3918 -2.2518 7.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9403 -114.0074 -121.7241 11.6204 -11.1273 7.0126

JOB |

Energies

Energy Value Units
SCF Done: -1311.24316005 Eh
Zero-point correction 0.269504 Eh
Thermal correction to Energy 0.289647 Eh
Thermal correction to Enthalpy 0.290591 Eh
Thermal correction to Gibbs Free Energy 0.218607 Eh
Sum of electronic and zero-point Energies -1310.973656 Eh
Sum of electronic and thermal Energies -1310.953513 Eh
Sum of electronic and thermal Enthalpies -1310.952569 Eh
Sum of electronic and thermal Free Energies -1311.024553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4314 1.9394 -2.7645 7.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4387 -119.2877 -120.6918 12.6916 7.9151 -8.7150

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