GENERAL INFO

Title: 000117680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1271.74860244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6835 5.5058 5.0465 7.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6919 -113.8358 -115.1504 -13.3741 14.4739 -0.9029

JOB |

Energies

Energy Value Units
SCF Done: -1271.74865641 Eh
Zero-point correction 0.237766 Eh
Thermal correction to Energy 0.257014 Eh
Thermal correction to Enthalpy 0.257958 Eh
Thermal correction to Gibbs Free Energy 0.189762 Eh
Sum of electronic and zero-point Energies -1271.510890 Eh
Sum of electronic and thermal Energies -1271.491642 Eh
Sum of electronic and thermal Enthalpies -1271.490698 Eh
Sum of electronic and thermal Free Energies -1271.558894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0467 5.5916 4.8878 7.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2513 -116.5419 -116.2440 -15.4573 14.3613 0.2528

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