GENERAL INFO

Title: 000067109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 9 S 2
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: -2161.71255454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 15.1284 0.0011 15.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2921 -149.3928 -188.5169 0.0212 12.1936 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -2161.71261205 Eh
Zero-point correction 0.304144 Eh
Thermal correction to Energy 0.334070 Eh
Thermal correction to Enthalpy 0.335014 Eh
Thermal correction to Gibbs Free Energy 0.240182 Eh
Sum of electronic and zero-point Energies -2161.408468 Eh
Sum of electronic and thermal Energies -2161.378542 Eh
Sum of electronic and thermal Enthalpies -2161.377598 Eh
Sum of electronic and thermal Free Energies -2161.472430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 15.1282 0.0000 15.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7321 -142.0550 -187.0767 -0.0025 12.1212 -0.0008

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