| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1Cc2cc(c(cc2O1)C[NH2+][C@@H](C)c3ccc(cc3)N4CC[NH+](CC4)C)OC |
| Molar mass | 397.27293 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.11575 |
| Number of basis functions | 505 |
| Zero Point Vibrational Energy | 0.61284 |
| InChI | InChI=1/C24H35N3O2/c1-17-13-20-14-23(28-4)21(15-24(20)29-17)16-25-18(2)19-5-7-22(8-6-19)27-11-9-26(3)10-12-27/h5-8,14-15,17-18,26H,9-13,16,25H2,1-4H3/t17-,18+/m1/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1241.206304 |
| Input SMILES | COc1cc2C[C@H](Oc2cc1C[NH2+][C@H](c1ccc(cc1)N1CC[NH+](CC1)C)C)C |
| Number of orbitals | 505 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C24H35N3O2/c1-17-13-20-14-23(28-4)21(15-24(20)29-17)16-25-18(2)19-5-7-22(8-6-19)27-11-9-26(3)10-12-27/h5-8,14-15,17-18,26H,9-13,16,25H2,1-4H3/t17-,18+/m1/s1 |
| Total Energy | -1241.179874 |
| Entropy | 2.946470D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1241.17893 |
| Standard InChI Key | InChIKey=PYUGFEJIXHDGQJ-MSOLQXFVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2C[C@@H](C)O[C]2[CH][C]1C[NH2][C@@H](C)[C]3[CH][CH][C]([CH][CH]3)N4CC[NH](C)CC4 |
| SMILES | CO[C]1[CH][C]2[C]([CH][C]1C[NH2][C@H]([C]1[CH][CH][C]([CH][CH]1)N1CC[NH](CC1)C)C)O[C@@H](C2)C |
| Gibbs energy | -1241.266779 |
| Thermal correction to Energy | 0.63927 |
| Thermal correction to Enthalpy | 0.640214 |
| Thermal correction to Gibbs energy | 0.552365 |
