GENERAL INFO

Title: 000080890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50349
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: -1502.33202028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7349 5.6752 2.1673 10.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4277 -140.4228 -162.1293 5.6556 8.3079 -6.1153

JOB |

Energies

Energy Value Units
SCF Done: -1502.33202241 Eh
Zero-point correction 0.303434 Eh
Thermal correction to Energy 0.326845 Eh
Thermal correction to Enthalpy 0.327789 Eh
Thermal correction to Gibbs Free Energy 0.247832 Eh
Sum of electronic and zero-point Energies -1502.028589 Eh
Sum of electronic and thermal Energies -1502.005178 Eh
Sum of electronic and thermal Enthalpies -1502.004233 Eh
Sum of electronic and thermal Free Energies -1502.084190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9093 5.4702 1.9767 10.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3265 -138.9648 -161.6781 1.9705 7.5249 -6.0927

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