| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](C)C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@@H](c3ccccc3)[NH+](C)C |
| Molar mass | 444.34643 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.58734 |
| Number of basis functions | 568 |
| Zero Point Vibrational Energy | 0.741888 |
| InChI | InChI=1/C26H44N4O2/c1-5-6-10-20(2)25(32)30-18-22(26(19-30)13-15-27-16-14-26)24(31)28-17-23(29(3)4)21-11-8-7-9-12-21/h7-9,11-12,20,22-23,29H,5-6,10,13-19,27H2,1-4H3,(H,28,31)/t20-,22-,23+/m1/s1/f/h28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1376.543475 |
| Input SMILES | CCCC[C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@@H](c1ccccc1)[NH+](C)C)C |
| Number of orbitals | 568 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C26H44N4O2/c1-5-6-10-20(2)25(32)30-18-22(26(19-30)13-15-27-16-14-26)24(31)28-17-23(29(3)4)21-11-8-7-9-12-21/h7-9,11-12,20,22-23,29H,5-6,10,13-19,27H2,1-4H3,(H,28,31)/t20-,22-,23+/m1/s1 |
| Total Energy | -1376.51138 |
| Entropy | 3.420023D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1376.510436 |
| Standard InChI Key | InChIKey=DXSSAHIBUHATMF-MZYLBHOOSA-N |
| Final Isomeric SMILES | CCCC[C@@H](C)C(=O)N1C[C@H](C(=O)NC[C@@H]([C]2[CH][CH][CH][CH][CH]2)[NH](C)C)C3(CC[NH2]CC3)C1 |
| SMILES | CCCC[C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NC[C@@H]([C]1[CH][CH][CH][CH][CH]1)[NH](C)C)C |
| Gibbs energy | -1376.612404 |
| Thermal correction to Energy | 0.773983 |
| Thermal correction to Enthalpy | 0.774927 |
| Thermal correction to Gibbs energy | 0.672959 |
