GENERAL INFO

Title: 000225676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O5S
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: -1423.96521449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0490 7.7141 -5.2394 9.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8305 -142.0906 -148.0665 14.5409 18.6042 -6.0012

JOB |

Energies

Energy Value Units
SCF Done: -1423.96516278 Eh
Zero-point correction 0.259861 Eh
Thermal correction to Energy 0.280727 Eh
Thermal correction to Enthalpy 0.281671 Eh
Thermal correction to Gibbs Free Energy 0.207112 Eh
Sum of electronic and zero-point Energies -1423.705302 Eh
Sum of electronic and thermal Energies -1423.684436 Eh
Sum of electronic and thermal Enthalpies -1423.683492 Eh
Sum of electronic and thermal Free Energies -1423.758051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1737 9.0065 -1.0553 9.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1100 -134.6048 -148.2475 4.3346 25.6035 3.6533

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