GENERAL INFO

Title: /OPT 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471863
Program: AMS 2022.102
Author: Zlatar, Matija
Formula: C10H16N10OSZn
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 -207.792439 eV
Kinetic Energy 227.725008 eV
Coulomb (Steric+OrbInt) Energy -34.805857 eV
XC Energy -219.489034 eV
Dispersion Energy -2.138980 eV
Total Bonding Energy -236.501302 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000005646537
Orthogonalized Fragments: 0.00129348634480
SCF: 0.00255800135932

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
-0.03033811 4.08114231 -2.77383328 4.934559

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.77931259 -16.74962538 -20.37326066 137.06584033 -99.58171332 -85.28652773

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 7.649009 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.762520 35.096612 96.843558 175.696415
Internal Energy (kcal.mol-1): 0.888729 0.888729 190.464226 192.241685
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 84.042362 90.003703
G (kJ.mol-1 // kcal.mol-1) -22231.3 // -5313.4

Timing

Factor
Cpu 3687.77708400
System 37.88827100
Elapsed 3754.03861499

Input file



Report data Creative Commons License
This HTML file Creative Commons License