| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2cc(c(=O)[nH]c2c1)[C@H](c3nnnn3C4CCCCC4)N5CC[NH+](CC5)Cc6ccco6 |
| Molar mass | 488.2774 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33834 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.644006 |
| InChI | InChI=1/C27H38N7O2/c1-19-9-10-20-17-23(27(35)28-24(20)16-19)25(26-29-30-31-34(26)21-6-3-2-4-7-21)33-13-11-32(12-14-33)18-22-8-5-15-36-22/h5,8-10,15-17,21,25-26,29-32H,2-4,6-7,11-14,18H2,1H3,(H,28,35)/t25-,26-/m1/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1572.233229 |
| Input SMILES | Cc1ccc2c(c1)[nH]c(=O)c(c2)[C@H](c1nnnn1C1CCCCC1)N1CC[NH+](CC1)Cc1ccco1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H38N7O2/c1-19-9-10-20-17-23(27(35)28-24(20)16-19)25(26-29-30-31-34(26)21-6-3-2-4-7-21)33-13-11-32(12-14-33)18-22-8-5-15-36-22/h5,8-10,15-17,21,25-26,29-32H,2-4,6-7,11-14,18H2,1H3,(H,28,35)/t25-,26-/m1/s1 |
| Total Energy | -1572.203746 |
| Entropy | 3.211706D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1572.202802 |
| Standard InChI Key | InChIKey=YNNFPYNLZSQSQT-CLJLJLNGSA-N |
| Final Isomeric SMILES | Cc1ccc2C=C([C@H]([C@@H]3NNNN3C4CCCCC4)N5CC[NH](CC5)Cc6occc6)C(=O)Nc2c1 |
| SMILES | Cc1ccc2c(c1)[nH]c(=O)c(c2)[C@H]([C@@H]1NNNN1C1CCCCC1)N1CC[NH](CC1)Cc1ccco1 |
| Gibbs energy | -1572.298559 |
| Thermal correction to Energy | 0.673489 |
| Thermal correction to Enthalpy | 0.674433 |
| Thermal correction to Gibbs energy | 0.578676 |
