GENERAL INFO

Title: 000257978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4S
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: -1348.80929869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1980 -8.2598 -4.0441 11.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4717 -134.6662 -128.8499 -10.7347 -3.5019 -7.2776

JOB |

Energies

Energy Value Units
SCF Done: -1348.80929382 Eh
Zero-point correction 0.255487 Eh
Thermal correction to Energy 0.276346 Eh
Thermal correction to Enthalpy 0.277290 Eh
Thermal correction to Gibbs Free Energy 0.203379 Eh
Sum of electronic and zero-point Energies -1348.553807 Eh
Sum of electronic and thermal Energies -1348.532948 Eh
Sum of electronic and thermal Enthalpies -1348.532004 Eh
Sum of electronic and thermal Free Energies -1348.605915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4971 8.0282 3.9667 11.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7436 -131.7318 -128.7859 10.4613 4.2743 -6.2698

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