| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@H](C)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)Cc4ccccc4C |
| Molar mass | 448.2964 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48174 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.670729 |
| InChI | InChI=1/C28H38N3O2/c1-4-22-9-11-23(12-10-22)21(3)30-27(33)25-18-31(19-28(25)13-15-29-16-14-28)26(32)17-24-8-6-5-7-20(24)2/h5-12,21,25H,4,13-19,29H2,1-3H3,(H,30,33)/t21-,25+/m0/s1/f/h30H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1394.692899 |
| Input SMILES | CCc1ccc(cc1)[C@@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)Cc1ccccc1C)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C28H38N3O2/c1-4-22-9-11-23(12-10-22)21(3)30-27(33)25-18-31(19-28(25)13-15-29-16-14-28)26(32)17-24-8-6-5-7-20(24)2/h5-12,21,25H,4,13-19,29H2,1-3H3,(H,30,33)/t21-,25+/m0/s1 |
| Total Energy | -1394.662548 |
| Entropy | 3.313668D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1394.661604 |
| Standard InChI Key | InChIKey=HXNLMSMXTVMICK-SQJMNOBHSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@H](C)NC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)C[C]4[CH][CH][CH][CH][C]4C |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]([NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)C[C]1[CH][CH][CH][CH][C]1C)C |
| Gibbs energy | -1394.760401 |
| Thermal correction to Energy | 0.70108 |
| Thermal correction to Enthalpy | 0.702025 |
| Thermal correction to Gibbs energy | 0.603228 |
