GENERAL INFO
| Title: | /US2(2+)/S=0 MP2_Optimisation,_linear_molecule |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1942 |
| Program: | Molcas v8.0.14-09-21 - |
| Author: | Bandeira, Nuno |
| Formula: | S 2 U 1 |
| Calculation type: | Single point |
| Method: | HF |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 2.000 |
| Multiplicity | 1 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Relativistic Douglas-Kroll-Hess integrals: |
| - Parametrization : EXP |
| - DKH order of Hamiltonian: 2 |
| - DKH order of Properties : 0 |
| - multipole moment operators |
| - electric potential operators |
| - contact operators |
| Atomic mean-field integrals |
| Two-Electron Repulsion integrals |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | S2 | 2.193387 |
| U1 | S3 | 2.193387 |
JOB |
SCF
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Secondary orbitals | 84 |
| Deleted orbitals | 0 |
| Total number of orbitals | 145 |
Electrostatic moments
Charge
| 2.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
LoProp Charges
Mulliken atomic charges
Final SCF energy
| Total SCF energy | -28746.3553606940 |
| Total spin, S | 0.000 |
| Total spin, S(S+1) | 0.000 |
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