| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(on1)c2cnc(nc2[C@@H]3CCCN(C3)C(=O)c4c5c([nH]n4)CCC5)N6CCCC6 |
| Molar mass | 447.23827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23903 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.559596 |
| InChI | InChI=1/C24H29N7O2/c1-15-12-20(33-29-15)18-13-25-24(30-9-2-3-10-30)26-21(18)16-6-5-11-31(14-16)23(32)22-17-7-4-8-19(17)27-28-22/h12-13,16H,2-11,14H2,1H3,(H,27,28)/t16-/m1/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1455.994296 |
| Input SMILES | Cc1noc(c1)c1cnc(nc1[C@@H]1CCCN(C1)C(=O)c1n[nH]c2c1CCC2)N1CCCC1 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C24H29N7O2/c1-15-12-20(33-29-15)18-13-25-24(30-9-2-3-10-30)26-21(18)16-6-5-11-31(14-16)23(32)22-17-7-4-8-19(17)27-28-22/h12-13,16H,2-11,14H2,1H3,(H,27,28)/t16-/m1/s1 |
| Total Energy | -1455.96697 |
| Entropy | 3.056146D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1455.966025 |
| Standard InChI Key | InChIKey=FEUMUVCADFSNME-MRXNPFEDSA-N |
| Final Isomeric SMILES | Cc1cc(on1)[C]2[CH][N][C]([N][C]2[C@@H]3CCCN(C3)C(=O)[C]4[N]N[C]5CCC[C]45)N6CCCC6 |
| SMILES | C[C]1=NOC(=[CH]1)[C]1[CH][N][C]([N][C]1[C@@H]1CCCN(C1)C(=O)[C]1[N][NH][C]2[C]1CCC2)N1CCCC1 |
| Gibbs energy | -1456.057144 |
| Thermal correction to Energy | 0.586922 |
| Thermal correction to Enthalpy | 0.587866 |
| Thermal correction to Gibbs energy | 0.496748 |
