GENERAL INFO

Title: 000126413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65472
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: -1502.37124496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8160 -1.5209 -2.7574 4.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9235 -126.4966 -157.7992 -5.4131 7.3187 -3.0619

JOB |

Energies

Energy Value Units
SCF Done: -1502.37123692 Eh
Zero-point correction 0.304205 Eh
Thermal correction to Energy 0.327736 Eh
Thermal correction to Enthalpy 0.328680 Eh
Thermal correction to Gibbs Free Energy 0.248442 Eh
Sum of electronic and zero-point Energies -1502.067032 Eh
Sum of electronic and thermal Energies -1502.043501 Eh
Sum of electronic and thermal Enthalpies -1502.042557 Eh
Sum of electronic and thermal Free Energies -1502.122795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8026 -1.5784 2.7439 4.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3777 -126.2663 -157.8773 6.1562 6.9003 3.3948

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