| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc2c(c(c1O)C[NH+]3C[C@]4(C[C@@H]3CC(C4)(C)C)C)O[C@@H]([C@@H](C2=O)c5[nH]c6ccccc6n5)C |
| Molar mass | 488.29132 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.77697 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.689619 |
| InChI | InChI=1/C30H38N3O3/c1-6-18-11-20-26(35)24(28-31-22-9-7-8-10-23(22)32-28)17(2)36-27(20)21(25(18)34)14-33-16-30(5)13-19(33)12-29(3,4)15-30/h7-11,17,19,24,33-34H,6,12-16H2,1-5H3,(H,31,32)/t17-,19+,24+,30+/m1/s1/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1545.27408 |
| Input SMILES | CCc1cc2c(c(c1O)C[NH+]1C[C@]3(C[C@@H]1CC(C3)(C)C)C)O[C@@H]([C@@H](C2=O)c1nc2c([nH]1)cccc2)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C30H38N3O3/c1-6-18-11-20-26(35)24(28-31-22-9-7-8-10-23(22)32-28)17(2)36-27(20)21(25(18)34)14-33-16-30(5)13-19(33)12-29(3,4)15-30/h7-11,17,19,24,33-34H,6,12-16H2,1-5H3,(H,31,32)/t17-,19+,24+,30+/m1/s1 |
| Total Energy | -1545.243547 |
| Entropy | 3.149220D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1545.242603 |
| Standard InChI Key | InChIKey=PKAHUJFXKRATEC-DWDXREESSA-N |
| Final Isomeric SMILES | CC[C]1[CH][C]2[C](O[C@H](C)[C@@H](C2=O)C3=N[C]4[CH][CH][CH][CH][C]4N3)[C](C[NH]5C[C@@]6(C)C[C@@H]5CC(C)(C)C6)[C]1O |
| SMILES | CC[C]1[CH][C]2[C]([C]([C]1O)C[NH]1C[C@]3(C[C@@H]1CC(C3)(C)C)C)O[C@@H]([C@@H](C2=O)C1=[N][C]2[C]([CH][CH][CH][CH]2)N1)C |
| Gibbs energy | -1545.336497 |
| Thermal correction to Energy | 0.720151 |
| Thermal correction to Enthalpy | 0.721096 |
| Thermal correction to Gibbs energy | 0.627202 |
