| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@]1(C(=O)N(C(=O)N1)C[C@H]2COc3ccccc3O2)C4CC[NH+](CC4)Cc5cc6ccccc6o5 |
| Molar mass | 490.2342 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76364 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.617206 |
| InChI | InChI=1/C28H32N3O5/c1-2-28(20-11-13-30(14-12-20)16-21-15-19-7-3-4-8-23(19)35-21)26(32)31(27(33)29-28)17-22-18-34-24-9-5-6-10-25(24)36-22/h3-10,15,20,22,30H,2,11-14,16-18H2,1H3,(H,29,33)/t22-,28+/m0/s1/f/h29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1615.840853 |
| Input SMILES | CC[C@@]1(NC(=O)N(C1=O)C[C@H]1COc2c(O1)cccc2)C1CC[NH+](CC1)Cc1cc2c(o1)cccc2 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H32N3O5/c1-2-28(20-11-13-30(14-12-20)16-21-15-19-7-3-4-8-23(19)35-21)26(32)31(27(33)29-28)17-22-18-34-24-9-5-6-10-25(24)36-22/h3-10,15,20,22,30H,2,11-14,16-18H2,1H3,(H,29,33)/t22-,28+/m0/s1 |
| Total Energy | -1615.812001 |
| Entropy | 3.139259D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1615.811056 |
| Standard InChI Key | InChIKey=HMWSQOXBICPPMC-RBISFHTESA-N |
| Final Isomeric SMILES | CC[C@@]1(NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O)C4CC[NH](CC4)Cc5oc6ccccc6c5 |
| SMILES | CC[C@@]1(NC(=O)N(C1=O)C[C@H]1COc2c(O1)cccc2)C1CC[NH](CC1)Cc1cc2c(o1)cccc2 |
| Gibbs energy | -1615.904653 |
| Thermal correction to Energy | 0.646058 |
| Thermal correction to Enthalpy | 0.647002 |
| Thermal correction to Gibbs energy | 0.553405 |
