GENERAL INFO

Title: /OPT 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471864
Program: AMS 2022.102
Author: Zlatar, Matija
Formula: C19H14N6OS2Zn
Calculation type: Geometry optimization Frequencies (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -259.587184 eV
Kinetic Energy 275.372920 eV
Coulomb (Steric+OrbInt) Energy -34.547602 eV
XC Energy -261.928764 eV
Dispersion Energy -2.886015 eV
Total Bonding Energy -283.576646 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000006569337
Orthogonalized Fragments: 0.00154456551242
SCF: 0.00291673387888

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
0.94258807 -1.51713130 4.03489625 4.310693

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.14803250 34.00347066 50.05233687 -134.93023011 -36.85348308 258.07826262

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 8.048843 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.333554 36.370457 102.334267 183.032002
Internal Energy (kcal.mol-1): 0.888729 0.888729 200.476431 202.253889
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 93.091050 99.052392
G (kJ.mol-1 // kcal.mol-1) -26740.6 // -6391.2

Timing

Factor
Cpu 5839.55625300
System 62.91255500
Elapsed 5942.39123702

Input file



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