| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2cc(ccn2)C[NH+]3[C@@H]4CC[C@H]3CN(C4)Cc5ccnc(c5)c6ccc(cc6)C |
| Molar mass | 475.28617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.52935 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.655281 |
| InChI | InChI=1/C32H35N4/c1-23-3-7-27(8-4-23)31-17-25(13-15-33-31)19-35-21-29-11-12-30(22-35)36(29)20-26-14-16-34-32(18-26)28-9-5-24(2)6-10-28/h3-10,13-18,29-30,36H,11-12,19-22H2,1-2H3/t29-,30+ |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1449.133889 |
| Input SMILES | Cc1ccc(cc1)c1nccc(c1)CN1C[C@@H]2CC[C@H](C1)[NH+]2Cc1ccnc(c1)c1ccc(cc1)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C32H35N4/c1-23-3-7-27(8-4-23)31-17-25(13-15-33-31)19-35-21-29-11-12-30(22-35)36(29)20-26-14-16-34-32(18-26)28-9-5-24(2)6-10-28/h3-10,13-18,29-30,36H,11-12,19-22H2,1-2H3/t29-,30+ |
| Total Energy | -1449.104707 |
| Entropy | 3.283180D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1449.103763 |
| Standard InChI Key | InChIKey=VPNHDQDBWXDNKQ-RNPORBBMSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)c2cc(CN3C[C@@H]4CC[C@H](C3)[NH]4Cc5ccnc(c5)c6ccc(C)cc6)ccn2 |
| SMILES | Cc1ccc(cc1)c1nccc(c1)CN1C[C@@H]2CC[C@H](C1)[NH]2Cc1ccnc(c1)c1ccc(cc1)C |
| Gibbs energy | -1449.201651 |
| Thermal correction to Energy | 0.684463 |
| Thermal correction to Enthalpy | 0.685407 |
| Thermal correction to Gibbs energy | 0.587519 |
