| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)n1c(nnn1)[C@H](c2cc3ccc(cc3[nH]c2=O)OC)[NH+]4CCN(CC4)c5ccccc5F |
| Molar mass | 492.25233 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10487 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.600452 |
| InChI | InChI=1/C26H35FN7O2/c1-26(2,3)34-24(29-30-31-34)23(19-15-17-9-10-18(36-4)16-21(17)28-25(19)35)33-13-11-32(12-14-33)22-8-6-5-7-20(22)27/h5-10,15-16,23-24,29-31,33H,11-14H2,1-4H3,(H,28,35)/t23-,24+/m0/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1632.087503 |
| Input SMILES | COc1ccc2c(c1)[nH]c(=O)c(c2)[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(CC1)c1ccccc1F |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C26H35FN7O2/c1-26(2,3)34-24(29-30-31-34)23(19-15-17-9-10-18(36-4)16-21(17)28-25(19)35)33-13-11-32(12-14-33)22-8-6-5-7-20(22)27/h5-10,15-16,23-24,29-31,33H,11-14H2,1-4H3,(H,28,35)/t23-,24+/m0/s1 |
| Total Energy | -1632.057682 |
| Entropy | 3.145262D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1632.056738 |
| Standard InChI Key | InChIKey=NKCNAWUWGFFNLR-BJKOFHAPSA-N |
| Final Isomeric SMILES | COc1ccc2C=C([C@@H]([C@@H]3NNNN3C(C)(C)C)[NH]4CCN(CC4)c5ccccc5F)C(=O)Nc2c1 |
| SMILES | COc1ccc2c(c1)[nH]c(=O)c(c2)[C@@H]([C@@H]1NNNN1C(C)(C)C)[NH]1CCN(CC1)c1ccccc1F |
| Gibbs energy | -1632.150514 |
| Thermal correction to Energy | 0.630273 |
| Thermal correction to Enthalpy | 0.631217 |
| Thermal correction to Gibbs energy | 0.537441 |
