| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cnc1)[C@H](CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)C4CCC4)[NH+]5CCCC5 |
| Molar mass | 441.31038 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.62326 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.685665 |
| InChI | InChI=1/C25H39N5O2/c31-23(28-16-22(29-13-1-2-14-29)20-7-4-10-27-15-20)21-17-30(24(32)19-5-3-6-19)18-25(21)8-11-26-12-9-25/h4,7,10,15,19,21-22,29H,1-3,5-6,8-9,11-14,16-18,26H2,(H,28,31)/t21-,22+/m1/s1/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1390.235722 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)C1CCC1)NC[C@H]([NH+]1CCCC1)c1cccnc1 |
| Number of orbitals | 558 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C25H39N5O2/c31-23(28-16-22(29-13-1-2-14-29)20-7-4-10-27-15-20)21-17-30(24(32)19-5-3-6-19)18-25(21)8-11-26-12-9-25/h4,7,10,15,19,21-22,29H,1-3,5-6,8-9,11-14,16-18,26H2,(H,28,31)/t21-,22+/m1/s1 |
| Total Energy | -1390.207129 |
| Entropy | 3.185678D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1390.206185 |
| Standard InChI Key | InChIKey=LUMFPXPJXSVWRP-YADHBBJMSA-N |
| Final Isomeric SMILES | O=C(NC[C@@H]([C]1[CH][CH][CH][N][CH]1)[NH]2CCCC2)[C@H]3CN(CC34CC[NH2]CC4)C(=O)C5CCC5 |
| SMILES | O=C([C@H]1CN(CC21CC[NH2]CC2)C(=O)C1CCC1)NC[C@@H]([C]1[CH][CH][CH][N][CH]1)[NH]1CCCC1 |
| Gibbs energy | -1390.301166 |
| Thermal correction to Energy | 0.714258 |
| Thermal correction to Enthalpy | 0.715202 |
| Thermal correction to Gibbs energy | 0.620222 |
