| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCc1nc(on1)[C@@H](C)Sc2nc3c(c4[n+]2CCCCC4)c(n(n3)c5ccccc5)O |
| Molar mass | 465.20727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30596 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.552303 |
| InChI | InChI=1/C24H29N6O2S/c1-3-4-14-19-25-22(32-28-19)16(2)33-24-26-21-20(18-13-9-6-10-15-29(18)24)23(31)30(27-21)17-11-7-5-8-12-17/h5,7-8,11-12,16,31H,3-4,6,9-10,13-15H2,1-2H3/t16-/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1798.854179 |
| Input SMILES | CCCCc1noc(n1)[C@H](Sc1nc2nn(c(c2c2[n+]1CCCCC2)O)c1ccccc1)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C24H29N6O2S/c1-3-4-14-19-25-22(32-28-19)16(2)33-24-26-21-20(18-13-9-6-10-15-29(18)24)23(31)30(27-21)17-11-7-5-8-12-17/h5,7-8,11-12,16,31H,3-4,6,9-10,13-15H2,1-2H3/t16-/m1/s1 |
| Total Energy | -1798.825387 |
| Entropy | 3.160590D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1798.824442 |
| Standard InChI Key | InChIKey=WYRHVYFQRUOESE-MRXNPFEDSA-N |
| Final Isomeric SMILES | CCCCc1noc(n1)[C@@H](C)SC2=N[C]3[N]N([C]4[CH][CH][CH][CH][CH]4)[C](O)[C]3[C]5CCCCCN25 |
| SMILES | CCCC[C]1=NOC(=[N]1)[C@H](SC1=N[C]2[N][N@@]([C]([C]2[C]2[N]1CCCCC2)O)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1798.918675 |
| Thermal correction to Energy | 0.581095 |
| Thermal correction to Enthalpy | 0.582039 |
| Thermal correction to Gibbs energy | 0.487807 |
