GENERAL INFO

Title: 000266854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO6S
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: -1560.49345406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0929 -2.5973 -3.8764 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7746 -140.2320 -151.8213 -3.2930 2.1107 1.7552

JOB |

Energies

Energy Value Units
SCF Done: -1560.49342423 Eh
Zero-point correction 0.310073 Eh
Thermal correction to Energy 0.334261 Eh
Thermal correction to Enthalpy 0.335205 Eh
Thermal correction to Gibbs Free Energy 0.254058 Eh
Sum of electronic and zero-point Energies -1560.183351 Eh
Sum of electronic and thermal Energies -1560.159163 Eh
Sum of electronic and thermal Enthalpies -1560.158219 Eh
Sum of electronic and thermal Free Energies -1560.239366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0522 -3.1456 4.1509 5.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3796 -141.2106 -151.7421 -2.1442 -0.0339 -3.4154

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