GENERAL INFO

Title: 000067142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 7 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: -1576.72630286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1962 -3.7439 0.1518 10.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5826 -140.8969 -147.8493 -0.7874 9.5553 4.0801

JOB |

Energies

Energy Value Units
SCF Done: -1576.72629646 Eh
Zero-point correction 0.311804 Eh
Thermal correction to Energy 0.338233 Eh
Thermal correction to Enthalpy 0.339177 Eh
Thermal correction to Gibbs Free Energy 0.250868 Eh
Sum of electronic and zero-point Energies -1576.414492 Eh
Sum of electronic and thermal Energies -1576.388064 Eh
Sum of electronic and thermal Enthalpies -1576.387120 Eh
Sum of electronic and thermal Free Energies -1576.475429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1394 3.8962 -0.1169 10.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0309 -141.9893 -147.0896 1.3443 -10.4777 3.8699

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