| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(n1)[C@@H]2c3c(c4ccccc4[nH]3)CC[NH+]2Cc5ccc(cc5)C#CC(C)(C)O |
| Molar mass | 436.23889 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.11112 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.570845 |
| InChI | InChI=1/C29H30N3O/c1-20-7-6-10-26(30-20)28-27-24(23-8-4-5-9-25(23)31-27)16-18-32(28)19-22-13-11-21(12-14-22)15-17-29(2,3)33/h4-14,28,31-33H,16,18-19H2,1-3H3/t28-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1353.065653 |
| Input SMILES | Cc1cccc(n1)[C@H]1[NH+](CCc2c1[nH]c1c2cccc1)Cc1ccc(cc1)C#CC(O)(C)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C29H30N3O/c1-20-7-6-10-26(30-20)28-27-24(23-8-4-5-9-25(23)31-27)16-18-32(28)19-22-13-11-21(12-14-22)15-17-29(2,3)33/h4-14,28,31-33H,16,18-19H2,1-3H3/t28-/m1/s1 |
| Total Energy | -1353.037774 |
| Entropy | 3.083213D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1353.03683 |
| Standard InChI Key | InChIKey=QEQONXYJGVZBLU-MUUNZHRXSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([N]1)[C@H]2[NH](CCC3=C2N[C]4[CH][CH][CH][CH][C]34)C[C]5[CH][CH][C]([CH][CH]5)C#CC(C)(C)O |
| SMILES | C[C]1[CH][CH][CH][C]([N]1)[C@H]1[NH](CC[C]2=C1N[C]1[C]2[CH][CH][CH][CH]1)C[C]1[CH][CH][C]([CH][CH]1)C#CC(O)(C)C |
| Gibbs energy | -1353.128756 |
| Thermal correction to Energy | 0.598725 |
| Thermal correction to Enthalpy | 0.599669 |
| Thermal correction to Gibbs energy | 0.507742 |
