GENERAL INFO

Title: 000152891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1501.29130270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -3.1393 -2.4668 3.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0644 -128.5177 -147.5167 -0.0189 0.0195 -3.1354

JOB |

Energies

Energy Value Units
SCF Done: -1501.29130585 Eh
Zero-point correction 0.285648 Eh
Thermal correction to Energy 0.305893 Eh
Thermal correction to Enthalpy 0.306837 Eh
Thermal correction to Gibbs Free Energy 0.236807 Eh
Sum of electronic and zero-point Energies -1501.005658 Eh
Sum of electronic and thermal Energies -1500.985413 Eh
Sum of electronic and thermal Enthalpies -1500.984468 Eh
Sum of electronic and thermal Free Energies -1501.054499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 3.1643 2.4348 3.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0646 -129.6129 -147.4273 0.0245 -0.0264 -3.7081

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