| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)OC[C@@H](O2)CC[NH2+]Cc3c(nc4n3ccs4)C(=O)N5CCCC5 |
| Molar mass | 413.16474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.09752 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.484611 |
| InChI | InChI=1/C21H25N4O3S/c26-20(24-9-3-4-10-24)19-16(25-11-12-29-21(25)23-19)13-22-8-7-15-14-27-17-5-1-2-6-18(17)28-15/h1-2,5-6,11-12,15H,3-4,7-10,13-14,22H2/t15-/m0/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1649.002531 |
| Input SMILES | O=C(c1nc2n(c1C[NH2+]CC[C@H]1COc3c(O1)cccc3)ccs2)N1CCCC1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C21H25N4O3S/c26-20(24-9-3-4-10-24)19-16(25-11-12-29-21(25)23-19)13-22-8-7-15-14-27-17-5-1-2-6-18(17)28-15/h1-2,5-6,11-12,15H,3-4,7-10,13-14,22H2/t15-/m0/s1 |
| Total Energy | -1648.978888 |
| Entropy | 2.747476D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1648.977943 |
| Standard InChI Key | InChIKey=WJNZKQITTMDBPS-HNNXBMFYSA-N |
| Final Isomeric SMILES | [O][C]([C]1[N][C]2SC=CN2[C]1C[NH2]CC[C@H]3CO[C]4[CH][CH][CH][CH][C]4O3)N5CCCC5 |
| SMILES | [O][C]([N]1CCCC1)[C]1[N][C]2[N]([C]1C[NH2]CC[C@H]1CO[C]3[C]([CH][CH][CH][CH]3)O1)C=CS2 |
| Gibbs energy | -1649.059859 |
| Thermal correction to Energy | 0.508254 |
| Thermal correction to Enthalpy | 0.509198 |
| Thermal correction to Gibbs energy | 0.427282 |
