GENERAL INFO

Title: 000093646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 2 N 8 O 10 S 3
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: -4071.81667658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1824 -0.7475 2.3087 2.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.7105 -303.2977 -285.6238 30.7561 15.2974 16.1548

JOB |

Energies

Energy Value Units
SCF Done: -4071.81673265 Eh
Zero-point correction 0.346137 Eh
Thermal correction to Energy 0.389075 Eh
Thermal correction to Enthalpy 0.390019 Eh
Thermal correction to Gibbs Free Energy 0.265205 Eh
Sum of electronic and zero-point Energies -4071.470595 Eh
Sum of electronic and thermal Energies -4071.427658 Eh
Sum of electronic and thermal Enthalpies -4071.426714 Eh
Sum of electronic and thermal Free Energies -4071.551528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2481 0.6938 2.3192 2.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.3759 -299.5228 -286.2672 29.6685 -14.5430 -16.5753

Report data Creative Commons License
This HTML file Creative Commons License