| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c3c(cn2)c(nc(n3)NCCN4CCOCC4)Nc5c(c6c(s5)CCC6)C(=O)N |
| Molar mass | 504.20559 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20582 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.562378 |
| InChI | InChI=1/C25H28N8O2S/c26-21(34)20-17-7-4-8-19(17)36-24(20)29-22-18-15-28-33(16-5-2-1-3-6-16)23(18)31-25(30-22)27-9-10-32-11-13-35-14-12-32/h1-3,5-6,15H,4,7-14H2,(H2,26,34)(H2,27,29,30,31)/f/h27,29H,26H2 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1945.28472 |
| Input SMILES | NC(=O)c1c(sc2c1CCC2)Nc1nc(NCCN2CCOCC2)nc2c1cnn2c1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H28N8O2S/c26-21(34)20-17-7-4-8-19(17)36-24(20)29-22-18-15-28-33(16-5-2-1-3-6-16)23(18)31-25(30-22)27-9-10-32-11-13-35-14-12-32/h1-3,5-6,15H,4,7-14H2,(H2,26,34)(H2,27,29,30,31) |
| Total Energy | -1945.25499 |
| Entropy | 3.248432D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1945.254046 |
| Standard InChI Key | InChIKey=HBOJNEBJMHCCKP-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)[C]1[C](N[C]2[N][C]([N][C]3[C]2C=NN3[C]4[CH][CH][CH][CH][CH]4)NCCN5CCOCC5)SC6=C1CCC6 |
| SMILES | NC(=O)[C]1[C](SC2=[C]1CCC2)N[C]1[N][C]([N][C]2[C]1[CH]=[N][N@@]2[C]1[CH][CH][CH][CH][CH]1)NCCN1CCOCC1 |
| Gibbs energy | -1945.350898 |
| Thermal correction to Energy | 0.592108 |
| Thermal correction to Enthalpy | 0.593053 |
| Thermal correction to Gibbs energy | 0.496201 |
