GENERAL INFO

Title: /OPT 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471860
Program: AMS 2022.102
Author: Zlatar, Matija
Formula: C15H18N10OZn
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 -250.369005 eV
Kinetic Energy 271.745895 eV
Coulomb (Steric+OrbInt) Energy -40.532073 eV
XC Energy -263.011940 eV
Dispersion Energy -2.563686 eV
Total Bonding Energy -284.730809 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000004766372
Orthogonalized Fragments: 0.00123834772433
SCF: 0.00262861844697

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
0.99492160 3.47395385 3.45785995 4.901546

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.06738250 130.15172816 85.53197296 27.37384995 70.05646578 5.69353254

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 9.038970 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.982148 35.604895 99.453998 179.034766
Internal Energy (kcal.mol-1): 0.888729 0.888729 223.262240 225.039698
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 92.576492 98.537834
G (kJ.mol-1 // kcal.mol-1) -26751.6 // -6393.8

Timing

Factor
Cpu 5248.75410500
System 48.12629500
Elapsed 5332.69908595

Input file



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