GENERAL INFO

Title: 000286365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4S
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: -1372.13372539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1733 -6.2665 -3.4082 7.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6417 -148.1729 -130.8990 -1.8716 0.9534 -9.1563

JOB |

Energies

Energy Value Units
SCF Done: -1372.13372118 Eh
Zero-point correction 0.296624 Eh
Thermal correction to Energy 0.317954 Eh
Thermal correction to Enthalpy 0.318898 Eh
Thermal correction to Gibbs Free Energy 0.243411 Eh
Sum of electronic and zero-point Energies -1371.837097 Eh
Sum of electronic and thermal Energies -1371.815767 Eh
Sum of electronic and thermal Enthalpies -1371.814823 Eh
Sum of electronic and thermal Free Energies -1371.890310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0237 5.7983 -1.4504 7.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0421 -145.9422 -127.3624 -9.9378 -0.7640 3.4825

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