| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](C)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCc3cccc(c3)n4cccc4 |
| Molar mass | 437.29165 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.07904 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.653477 |
| InChI | InChI=1/C26H37N4O2/c1-3-7-20(2)25(32)30-18-23(26(19-30)10-12-27-13-11-26)24(31)28-17-21-8-6-9-22(16-21)29-14-4-5-15-29/h4-6,8-9,14-16,20,23H,3,7,10-13,17-19,27H2,1-2H3,(H,28,31)/t20-,23-/m0/s1/f/h28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1372.824139 |
| Input SMILES | CCC[C@@H](C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1cccc(c1)n1cccc1)C |
| Number of orbitals | 554 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C26H37N4O2/c1-3-7-20(2)25(32)30-18-23(26(19-30)10-12-27-13-11-26)24(31)28-17-21-8-6-9-22(16-21)29-14-4-5-15-29/h4-6,8-9,14-16,20,23H,3,7,10-13,17-19,27H2,1-2H3,(H,28,31)/t20-,23-/m0/s1 |
| Total Energy | -1372.794912 |
| Entropy | 3.153010D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1372.793968 |
| Standard InChI Key | InChIKey=RGFBSTCYSBSWJM-REWPJTCUSA-N |
| Final Isomeric SMILES | CCC[C@H](C)C(=O)N1C[C@@H](C(=O)NC[C]2[CH][CH][CH][C]([CH]2)n3cccc3)C4(CC[NH2]CC4)C1 |
| SMILES | CCC[C@@H](C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NC[C]1[CH][CH][CH][C]([CH]1)[N@@]1[CH]=[CH][CH]=[CH]1)C |
| Gibbs energy | -1372.887975 |
| Thermal correction to Energy | 0.682704 |
| Thermal correction to Enthalpy | 0.683648 |
| Thermal correction to Gibbs energy | 0.589641 |
