GENERAL INFO

Title: 000262756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4S2
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: -1808.37223985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2228 2.1392 -0.2190 3.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5877 -136.3298 -156.9963 -2.1785 13.1006 -5.0933

JOB |

Energies

Energy Value Units
SCF Done: -1808.37222814 Eh
Zero-point correction 0.308909 Eh
Thermal correction to Energy 0.332448 Eh
Thermal correction to Enthalpy 0.333393 Eh
Thermal correction to Gibbs Free Energy 0.251624 Eh
Sum of electronic and zero-point Energies -1808.063320 Eh
Sum of electronic and thermal Energies -1808.039780 Eh
Sum of electronic and thermal Enthalpies -1808.038835 Eh
Sum of electronic and thermal Free Energies -1808.120604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5653 -2.6553 -0.2527 3.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1486 -137.3132 -154.2767 7.7473 -12.9531 -0.4496

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