| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCC4CC[NH+](CC4)C5CCCC5 |
| Molar mass | 498.35699 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59739 |
| Number of basis functions | 632 |
| Zero Point Vibrational Energy | 0.796576 |
| InChI | InChI=1/C29H46N4O3/c1-2-36-25-9-5-6-23(18-25)28(35)33-20-26(29(21-33)12-14-30-15-13-29)27(34)31-19-22-10-16-32(17-11-22)24-7-3-4-8-24/h5-6,9,18,22,24,26,32H,2-4,7-8,10-17,19-21,30H2,1H3,(H,31,34)/t26-/m0/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1566.138999 |
| Input SMILES | CCOc1cccc(c1)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCC1CC[NH+](CC1)C1CCCC1 |
| Number of orbitals | 632 |
| Number of virtual orbitals | 497 |
| Standard InChI | InChI=1S/C29H46N4O3/c1-2-36-25-9-5-6-23(18-25)28(35)33-20-26(29(21-33)12-14-30-15-13-29)27(34)31-19-22-10-16-32(17-11-22)24-7-3-4-8-24/h5-6,9,18,22,24,26,32H,2-4,7-8,10-17,19-21,30H2,1H3,(H,31,34)/t26-/m0/s1 |
| Total Energy | -1566.106198 |
| Entropy | 3.473721D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1566.105254 |
| Standard InChI Key | InChIKey=ZNQOAQSJLNRLKZ-SANMLTNESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)C(=O)N2C[C@@H](C(=O)NCC3CC[NH](CC3)C4CCCC4)C5(CC[NH2]CC5)C2 |
| SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NC[C@@H]1CC[N@H](CC1)C1CCCC1 |
| Gibbs energy | -1566.208823 |
| Thermal correction to Energy | 0.829377 |
| Thermal correction to Enthalpy | 0.830321 |
| Thermal correction to Gibbs energy | 0.726752 |
