GENERAL INFO

Title: 000160007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 6 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: -1424.46692325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1307 1.6347 0.2184 6.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8887 -137.4896 -133.0003 0.9593 -0.2662 4.1724

JOB |

Energies

Energy Value Units
SCF Done: -1424.46693667 Eh
Zero-point correction 0.278737 Eh
Thermal correction to Energy 0.301298 Eh
Thermal correction to Enthalpy 0.302242 Eh
Thermal correction to Gibbs Free Energy 0.224981 Eh
Sum of electronic and zero-point Energies -1424.188200 Eh
Sum of electronic and thermal Energies -1424.165639 Eh
Sum of electronic and thermal Enthalpies -1424.164695 Eh
Sum of electronic and thermal Free Energies -1424.241956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5459 -3.0792 0.2450 6.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9592 -135.7512 -132.9440 7.2864 1.6349 -3.7068

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