GENERAL INFO

Title: 000093842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -1637.97941076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6441 2.4319 -3.0402 3.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2406 -162.0180 -156.5241 -6.6301 -2.8782 9.3450

JOB |

Energies

Energy Value Units
SCF Done: -1637.97938945 Eh
Zero-point correction 0.347606 Eh
Thermal correction to Energy 0.372415 Eh
Thermal correction to Enthalpy 0.373359 Eh
Thermal correction to Gibbs Free Energy 0.286696 Eh
Sum of electronic and zero-point Energies -1637.631783 Eh
Sum of electronic and thermal Energies -1637.606975 Eh
Sum of electronic and thermal Enthalpies -1637.606030 Eh
Sum of electronic and thermal Free Energies -1637.692693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 2.8812 2.6509 3.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9118 -163.7271 -153.5691 7.4970 -3.4583 -7.9335

Report data Creative Commons License
This HTML file Creative Commons License