| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3ccc(cc3OC)OC)C[NH+](C)C |
| Molar mass | 462.32061 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07875 |
| Number of basis functions | 579 |
| Zero Point Vibrational Energy | 0.72096 |
| InChI | InChI=1/C25H42N4O4/c1-24(2,16-28(3)4)15-27-22(30)20-14-29(17-25(20)9-11-26-12-10-25)23(31)19-8-7-18(32-5)13-21(19)33-6/h7-8,13,20,28H,9-12,14-17,26H2,1-6H3,(H,27,30)/t20-/m1/s1/f/h27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1487.223927 |
| Input SMILES | COc1ccc(c(c1)OC)C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCC(C[NH+](C)C)(C)C |
| Number of orbitals | 579 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C25H42N4O4/c1-24(2,16-28(3)4)15-27-22(30)20-14-29(17-25(20)9-11-26-12-10-25)23(31)19-8-7-18(32-5)13-21(19)33-6/h7-8,13,20,28H,9-12,14-17,26H2,1-6H3,(H,27,30)/t20-/m1/s1 |
| Total Energy | -1487.190913 |
| Entropy | 3.400872D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1487.189968 |
| Standard InChI Key | InChIKey=SDOWPRBWPZKFMR-HXUWFJFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)C(=O)N2C[C@H](C(=O)NCC(C)(C)C[NH](C)C)C3(CC[NH2]CC3)C2 |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCC(C[NH](C)C)(C)C |
| Gibbs energy | -1487.291365 |
| Thermal correction to Energy | 0.753974 |
| Thermal correction to Enthalpy | 0.754918 |
| Thermal correction to Gibbs energy | 0.653521 |
