GENERAL INFO

Title: 000174092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 N 4 O 7 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: -3076.31039372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7965 3.1264 0.7246 4.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7436 -222.1261 -201.4409 16.1068 12.5562 -0.2329

JOB |

Energies

Energy Value Units
SCF Done: -3076.31040382 Eh
Zero-point correction 0.265858 Eh
Thermal correction to Energy 0.297928 Eh
Thermal correction to Enthalpy 0.298872 Eh
Thermal correction to Gibbs Free Energy 0.196789 Eh
Sum of electronic and zero-point Energies -3076.044545 Eh
Sum of electronic and thermal Energies -3076.012476 Eh
Sum of electronic and thermal Enthalpies -3076.011532 Eh
Sum of electronic and thermal Free Energies -3076.113614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0793 -0.4453 2.9044 4.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7474 -203.1823 -216.4533 -11.5689 16.5068 -3.3612

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