GENERAL INFO

Title: 000068940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1653.99150844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5561 3.0087 1.5503 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4067 -165.9143 -161.8937 4.9044 -20.2757 5.7691

JOB |

Energies

Energy Value Units
SCF Done: -1653.99151455 Eh
Zero-point correction 0.335587 Eh
Thermal correction to Energy 0.361909 Eh
Thermal correction to Enthalpy 0.362853 Eh
Thermal correction to Gibbs Free Energy 0.272478 Eh
Sum of electronic and zero-point Energies -1653.655927 Eh
Sum of electronic and thermal Energies -1653.629606 Eh
Sum of electronic and thermal Enthalpies -1653.628661 Eh
Sum of electronic and thermal Free Energies -1653.719036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5882 3.0721 1.3843 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8196 -165.5459 -163.3764 4.3469 -20.1801 6.0281

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