GENERAL INFO

Title: 000004143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1502.30170696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9691 -4.0977 6.6745 9.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1650 -156.4399 -151.4514 18.3961 -4.7143 1.9138

JOB |

Energies

Energy Value Units
SCF Done: -1502.30162500 Eh
Zero-point correction 0.303271 Eh
Thermal correction to Energy 0.326377 Eh
Thermal correction to Enthalpy 0.327321 Eh
Thermal correction to Gibbs Free Energy 0.248613 Eh
Sum of electronic and zero-point Energies -1501.998354 Eh
Sum of electronic and thermal Energies -1501.975248 Eh
Sum of electronic and thermal Enthalpies -1501.974304 Eh
Sum of electronic and thermal Free Energies -1502.053012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9600 2.3547 6.5566 9.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5976 -143.7265 -150.7720 11.8612 2.6524 -0.4477

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