| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)C[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc4cccc5c4cccc5 |
| Molar mass | 448.22363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76173 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.573441 |
| InChI | InChI=1/C26H30N3O4/c1-29(2)19-12-10-17(11-13-19)14-27-22-15-31-25-23(16-32-24(22)25)33-26(30)28-21-9-5-7-18-6-3-4-8-20(18)21/h3-13,22-25H,14-16,27H2,1-2H3,(H,28,30)/t22-,23+,24+,25+/m0/s1/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1464.071697 |
| Input SMILES | O=C(Nc1cccc2c1cccc2)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[NH2+]Cc1ccc(cc1)N(C)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C26H30N3O4/c1-29(2)19-12-10-17(11-13-19)14-27-22-15-31-25-23(16-32-24(22)25)33-26(30)28-21-9-5-7-18-6-3-4-8-20(18)21/h3-13,22-25H,14-16,27H2,1-2H3,(H,28,30)/t22-,23+,24+,25+/m0/s1 |
| Total Energy | -1464.04393 |
| Entropy | 3.148885D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1464.042986 |
| Standard InChI Key | InChIKey=ZXMOORZQHVSHIL-ZYQDXHPFSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)C[NH2][C@H]2CO[C@@H]3[C@@H](CO[C@H]23)OC(=O)NC4=CC=C[C]5C=CC=C[C]45 |
| SMILES | O=C(N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[NH2]C[C]1[CH][CH][C]([CH][CH]1)N(C)C |
| Gibbs energy | -1464.13687 |
| Thermal correction to Energy | 0.601208 |
| Thermal correction to Enthalpy | 0.602152 |
| Thermal correction to Gibbs energy | 0.508268 |
