| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2c(cn(n2)c3ccccc3)C(=O)NNC(=O)CCN4C(=O)[C@@H]5CCCC[C@H]5C4=O |
| Molar mass | 485.2063 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05862 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.550529 |
| InChI | InChI=1/C27H27N5O4/c33-23(15-16-31-26(35)20-13-7-8-14-21(20)27(31)36)28-29-25(34)22-17-32(19-11-5-2-6-12-19)30-24(22)18-9-3-1-4-10-18/h1-6,9-12,17,20-21H,7-8,13-16H2,(H,28,33)(H,29,34)/t20-,21-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1609.364048 |
| Input SMILES | O=C(NNC(=O)c1cn(nc1c1ccccc1)c1ccccc1)CCN1C(=O)[C@H]2[C@H](C1=O)CCCC2 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H27N5O4/c33-23(15-16-31-26(35)20-13-7-8-14-21(20)27(31)36)28-29-25(34)22-17-32(19-11-5-2-6-12-19)30-24(22)18-9-3-1-4-10-18/h1-6,9-12,17,20-21H,7-8,13-16H2,(H,28,33)(H,29,34)/t20-,21-/m1/s1 |
| Total Energy | -1609.334798 |
| Entropy | 3.292705D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1609.333854 |
| Standard InChI Key | InChIKey=UJEGBZVOSOWWOO-NHCUHLMSSA-N |
| Final Isomeric SMILES | O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NNC(=O)c3cn(nc3c4ccccc4)c5ccccc5 |
| SMILES | O=C(NNC(=O)c1cn(nc1c1ccccc1)c1ccccc1)CCN1C(=O)[C@H]2[C@H](C1=O)CCCC2 |
| Gibbs energy | -1609.432026 |
| Thermal correction to Energy | 0.579779 |
| Thermal correction to Enthalpy | 0.580723 |
| Thermal correction to Gibbs energy | 0.482551 |
