GENERAL INFO

Title: 000002560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1615.94672367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7900 -3.1477 -4.0671 5.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5633 -166.8292 -148.6336 -3.3181 -1.4030 1.4502

JOB |

Energies

Energy Value Units
SCF Done: -1615.94660608 Eh
Zero-point correction 0.329600 Eh
Thermal correction to Energy 0.355015 Eh
Thermal correction to Enthalpy 0.355959 Eh
Thermal correction to Gibbs Free Energy 0.270327 Eh
Sum of electronic and zero-point Energies -1615.617006 Eh
Sum of electronic and thermal Energies -1615.591591 Eh
Sum of electronic and thermal Enthalpies -1615.590647 Eh
Sum of electronic and thermal Free Energies -1615.676279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3433 0.2008 5.3575 5.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4058 -159.9277 -154.4892 2.3934 -2.7769 9.2049

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