| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccn2c(c1)nc3c(c2=O)cc(c(=[NH2+])n3CCC[NH+]4CCOCC4)C(=O)N |
| Molar mass | 394.26924 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.03523 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.598529 |
| InChI | InChI=1/C19H34N6O3/c20-16-13(17(21)26)12-14-18(22-15-4-1-2-6-24(15)19(14)27)25(16)7-3-5-23-8-10-28-11-9-23/h13-15,18,22-23H,1-12,20H2,(H2,21,26)/t13-,14-,15-,18-/m0/s1/f/h21H2 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1289.514565 |
| Input SMILES | NC(=O)c1cc2c(n(c1=[NH2+])CCC[NH+]1CCOCC1)nc1n(c2=O)cccc1 |
| Number of orbitals | 488 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C19H34N6O3/c20-16-13(17(21)26)12-14-18(22-15-4-1-2-6-24(15)19(14)27)25(16)7-3-5-23-8-10-28-11-9-23/h13-15,18,22-23H,1-12,20H2,(H2,21,26)/t13-,14-,15-,18-/m0/s1 |
| Total Energy | -1289.489642 |
| Entropy | 2.816502D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1289.488698 |
| Standard InChI Key | InChIKey=UBCQCIJFQOMNSH-XSWJXKHESA-N |
| Final Isomeric SMILES | N[C]1[C@H](C[C@H]2[C@@H](N[C@@H]3CCCCN3C2=O)N1CCC[NH]4CCOCC4)C(N)=O |
| SMILES | O=C1N2CCCC[C@H]2N[C@@H]2[C@@H]1C[C@H]([C]([NH2])=O)[C]([N]2CCC[NH]1CCOCC1)[NH2] |
| Gibbs energy | -1289.572672 |
| Thermal correction to Energy | 0.623453 |
| Thermal correction to Enthalpy | 0.624397 |
| Thermal correction to Gibbs energy | 0.540423 |
