GENERAL INFO

Title: /OPT 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471862
Program: AMS 2022.102
Author: Zlatar, Matija
Formula: C6H7N10S2Zn
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: -1
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -160.759163 eV
Kinetic Energy 165.259240 eV
Coulomb (Steric+OrbInt) Energy -9.139004 eV
XC Energy -162.252594 eV
Dispersion Energy -1.743043 eV
Total Bonding Energy -168.634564 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000006486013
Orthogonalized Fragments: 0.00128633831440
SCF: 0.00208819036092

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
0.03421593 -10.39391165 -3.77287255 11.057485

Quadrupole moment

XX YY ZZ XY XZ YZ
85.45577730 3.78625110 13.97985533 -96.02225123 -68.94995186 10.56647393

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.221032 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.423665 34.092597 76.317719 153.840255
Internal Energy (kcal.mol-1): 0.888729 0.888729 108.398984 110.176443
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 64.671140 70.632481
G (kJ.mol-1 // kcal.mol-1) -15999.2 // -3823.9

Timing

Factor
Cpu 1352.75889800
System 18.79620800
Elapsed 1385.67259502

Input file



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