GENERAL INFO

Title: 000257977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161391
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: -1348.82906675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6351 -3.0305 -3.6040 7.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2257 -133.6690 -123.7528 -29.9068 -4.4346 -10.2241

JOB |

Energies

Energy Value Units
SCF Done: -1348.82905706 Eh
Zero-point correction 0.256123 Eh
Thermal correction to Energy 0.275983 Eh
Thermal correction to Enthalpy 0.276927 Eh
Thermal correction to Gibbs Free Energy 0.204798 Eh
Sum of electronic and zero-point Energies -1348.572934 Eh
Sum of electronic and thermal Energies -1348.553074 Eh
Sum of electronic and thermal Enthalpies -1348.552130 Eh
Sum of electronic and thermal Free Energies -1348.624259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3563 2.9450 4.0704 7.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8999 -127.8687 -125.4707 28.2747 6.3071 -9.2650

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