GENERAL INFO

Title: 000240496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O5S
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: -1425.25901907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5433 -4.8195 -1.7279 6.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3308 -150.1867 -142.6368 11.0981 2.2951 -1.7564

JOB |

Energies

Energy Value Units
SCF Done: -1425.25901740 Eh
Zero-point correction 0.287155 Eh
Thermal correction to Energy 0.307638 Eh
Thermal correction to Enthalpy 0.308582 Eh
Thermal correction to Gibbs Free Energy 0.236815 Eh
Sum of electronic and zero-point Energies -1424.971863 Eh
Sum of electronic and thermal Energies -1424.951380 Eh
Sum of electronic and thermal Enthalpies -1424.950435 Eh
Sum of electronic and thermal Free Energies -1425.022202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6431 -5.0390 -0.3241 6.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1969 -146.8608 -142.2691 11.5618 1.4575 0.6025

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