| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCCn4cccn4 |
| Molar mass | 396.23995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.41427 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.550609 |
| InChI | InChI=1/C22H30N5O2/c1-17-5-2-3-6-18(17)21(29)26-15-19(22(16-26)7-10-23-11-8-22)20(28)24-12-14-27-13-4-9-25-27/h2-6,9,13,19H,7-8,10-12,14-16,23H2,1H3,(H,24,28)/t19-/m1/s1/f/h24H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1271.801893 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccccc1C)NCCn1cccn1 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 389 |
| Standard InChI | InChI=1S/C22H30N5O2/c1-17-5-2-3-6-18(17)21(29)26-15-19(22(16-26)7-10-23-11-8-22)20(28)24-12-14-27-13-4-9-25-27/h2-6,9,13,19H,7-8,10-12,14-16,23H2,1H3,(H,24,28)/t19-/m1/s1 |
| Total Energy | -1271.776615 |
| Entropy | 2.877377D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1271.77567 |
| Standard InChI Key | InChIKey=XLTNIWMXKCLEBN-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1C(=O)N2C[C@H](C(=O)NCCN3[CH][CH][CH][N]3)C4(CC[NH2]CC4)C2 |
| SMILES | O=C([C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][CH][C]1C)NCC[N]1[CH][CH][CH][N]1 |
| Gibbs energy | -1271.861459 |
| Thermal correction to Energy | 0.575887 |
| Thermal correction to Enthalpy | 0.576831 |
| Thermal correction to Gibbs energy | 0.491042 |
