GENERAL INFO

Title: 000117154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 4 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: -1425.04088255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1992 3.6927 -1.4751 10.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0196 -120.4562 -146.5314 -19.3601 13.1033 11.7720

JOB |

Energies

Energy Value Units
SCF Done: -1425.04091852 Eh
Zero-point correction 0.269464 Eh
Thermal correction to Energy 0.291346 Eh
Thermal correction to Enthalpy 0.292291 Eh
Thermal correction to Gibbs Free Energy 0.217535 Eh
Sum of electronic and zero-point Energies -1424.771455 Eh
Sum of electronic and thermal Energies -1424.749572 Eh
Sum of electronic and thermal Enthalpies -1424.748628 Eh
Sum of electronic and thermal Free Energies -1424.823383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3550 3.2050 1.6263 10.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1326 -116.9051 -147.3236 15.7876 13.7208 -10.1938

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