| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc2cc(/c(=[NH+]/c3ccc(cc3)Cl)/oc2c1)c4nc(cs4)c5ccc(cc5)OC |
| Molar mass | 536.30775 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26352 |
| Number of basis functions | 642 |
| Zero Point Vibrational Energy | 0.793795 |
| InChI | InChI=1/C29H50ClN3O2S/c1-4-33(5-2)23-13-6-20-16-25(28(35-27(20)17-23)31-22-11-9-21(30)10-12-22)29-32-26(18-36-29)19-7-14-24(34-3)15-8-19/h18-25,27-29,31-32H,4-17H2,1-3H3/t19-,20-,21-,22-,23+,24-,25+,27+,28+,29-/m1/s1 |
| Number of occupied orbitals | 145 |
| Energy at 0K | -2294.649233 |
| Input SMILES | COc1ccc(cc1)c1csc(n1)c1cc2ccc(cc2o/c/1=[NH+]\c1ccc(cc1)Cl)N(CC)CC |
| Number of orbitals | 642 |
| Number of virtual orbitals | 497 |
| Standard InChI | InChI=1S/C29H50ClN3O2S/c1-4-33(5-2)23-13-6-20-16-25(28(35-27(20)17-23)31-22-11-9-21(30)10-12-22)29-32-26(18-36-29)19-7-14-24(34-3)15-8-19/h18-25,27-29,31-32H,4-17H2,1-3H3/t19-,20-,21-,22-,23+,24-,25+,27+,28+,29-/m1/s1 |
| Total Energy | -2294.614639 |
| Entropy | 3.600470D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2294.613694 |
| Standard InChI Key | InChIKey=PDPBONAZHKKOQS-JLYNYFOFSA-N |
| Final Isomeric SMILES | CCN(CC)[C@H]1CC[C@@H]2C[C@@H]([C@@H](N[C@@H]3CC[C@@H](Cl)CC3)O[C@H]2C1)[C@@H]4NC(=CS4)[C@@H]5CC[C@H](CC5)OC |
| SMILES | CO[C@@H]1CC[C@H](CC1)C1=CS[C@@H](N1)[C@H]1C[C@H]2CC[C@@H](C[C@@H]2O[C@@H]1N[C@@H]1CC[C@H](CC1)Cl)N(CC)CC |
| Gibbs energy | -2294.721042 |
| Thermal correction to Energy | 0.828389 |
| Thermal correction to Enthalpy | 0.829334 |
| Thermal correction to Gibbs energy | 0.721986 |
