| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)C[NH+](Cc2ccccc2)Cc3ccc(o3)C(=O)N[C@H]4CCCCNC4=O |
| Molar mass | 488.29132 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.58243 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.687894 |
| InChI | InChI=1/C30H38N3O3/c1-30(2,3)24-14-12-23(13-15-24)20-33(19-22-9-5-4-6-10-22)21-25-16-17-27(36-25)29(35)32-26-11-7-8-18-31-28(26)34/h4-6,9-10,12-17,26,33H,7-8,11,18-21H2,1-3H3,(H,31,34)(H,32,35)/t26-/m0/s1/f/h31-32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1545.248059 |
| Input SMILES | O=C(c1ccc(o1)C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1ccccc1)N[C@H]1CCCCNC1=O |
| Number of orbitals | 616 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C30H38N3O3/c1-30(2,3)24-14-12-23(13-15-24)20-33(19-22-9-5-4-6-10-22)21-25-16-17-27(36-25)29(35)32-26-11-7-8-18-31-28(26)34/h4-6,9-10,12-17,26,33H,7-8,11,18-21H2,1-3H3,(H,31,34)(H,32,35)/t26-/m0/s1 |
| Total Energy | -1545.215851 |
| Entropy | 3.475063D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1545.214907 |
| Standard InChI Key | InChIKey=LCKBTKCKIAVKSV-SANMLTNESA-N |
| Final Isomeric SMILES | CC(C)(C)c1ccc(C[NH](Cc2oc(cc2)C(=O)N[C@H]3CCCCNC3=O)Cc4ccccc4)cc1 |
| SMILES | O=C(c1ccc(o1)C[NH](Cc1ccc(cc1)C(C)(C)C)Cc1ccccc1)N[C@H]1CCCCNC1=O |
| Gibbs energy | -1545.318516 |
| Thermal correction to Energy | 0.720101 |
| Thermal correction to Enthalpy | 0.721045 |
| Thermal correction to Gibbs energy | 0.617437 |
