GENERAL INFO

Title: 000187491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 5 S 1
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: -1482.98047686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3548 -0.1916 4.8237 10.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7425 -153.3449 -134.6562 13.8573 -0.8952 7.8888

JOB |

Energies

Energy Value Units
SCF Done: -1482.98051040 Eh
Zero-point correction 0.264553 Eh
Thermal correction to Energy 0.285944 Eh
Thermal correction to Enthalpy 0.286888 Eh
Thermal correction to Gibbs Free Energy 0.212725 Eh
Sum of electronic and zero-point Energies -1482.715958 Eh
Sum of electronic and thermal Energies -1482.694567 Eh
Sum of electronic and thermal Enthalpies -1482.693622 Eh
Sum of electronic and thermal Free Energies -1482.767786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3094 4.7123 1.3915 10.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2663 -130.4460 -155.2394 6.5851 -13.4172 -0.8200

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