GENERAL INFO

Title: 000042637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 3 O 4 S 2
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: -1953.05777291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0719 -6.4402 0.2652 8.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7075 -165.8006 -171.4527 -22.8812 9.8457 8.1203

JOB |

Energies

Energy Value Units
SCF Done: -1953.05774840 Eh
Zero-point correction 0.274363 Eh
Thermal correction to Energy 0.298694 Eh
Thermal correction to Enthalpy 0.299638 Eh
Thermal correction to Gibbs Free Energy 0.216749 Eh
Sum of electronic and zero-point Energies -1952.783385 Eh
Sum of electronic and thermal Energies -1952.759055 Eh
Sum of electronic and thermal Enthalpies -1952.758110 Eh
Sum of electronic and thermal Free Energies -1952.841000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1275 5.9097 -2.4609 8.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6207 -160.6064 -177.8639 19.4287 -13.5437 6.5351

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