| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)N1CCC[C@@H](C1)C(=O)Nc2cccc(c2)NC(=O)NCc3ccncc3 |
| Molar mass | 453.2376 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28665 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.577754 |
| InChI | InChI=1/C24H31N5O4/c1-24(2,3)33-23(32)29-13-5-6-18(16-29)21(30)27-19-7-4-8-20(14-19)28-22(31)26-15-17-9-11-25-12-10-17/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3,(H,27,30)(H2,26,28,31)/t18-/m0/s1/f/h26-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1498.107559 |
| Input SMILES | O=C(Nc1cccc(c1)NC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C)NCc1ccncc1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C24H31N5O4/c1-24(2,3)33-23(32)29-13-5-6-18(16-29)21(30)27-19-7-4-8-20(14-19)28-22(31)26-15-17-9-11-25-12-10-17/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3,(H,27,30)(H2,26,28,31)/t18-/m0/s1 |
| Total Energy | -1498.077402 |
| Entropy | 3.384806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1498.076458 |
| Standard InChI Key | InChIKey=BYNZBLAVYVWQQF-SFHVURJKSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)N1CCC[C@@H](C1)C(=O)N[C]2[CH][CH][CH][C]([CH]2)NC(=O)NC[C]3[CH][CH][N][CH][CH]3 |
| SMILES | O=C(N[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C)NC[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1498.177376 |
| Thermal correction to Energy | 0.607912 |
| Thermal correction to Enthalpy | 0.608856 |
| Thermal correction to Gibbs energy | 0.507937 |
