| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CCNC(=O)c2cccc(c2)NC(=O)Cn3c(cc(c(c3=O)C#N)C)C |
| Molar mass | 442.20049 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16391 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.514021 |
| InChI | InChI=1/C26H26N4O3/c1-17-7-9-20(10-8-17)11-12-28-25(32)21-5-4-6-22(14-21)29-24(31)16-30-19(3)13-18(2)23(15-27)26(30)33/h4-10,13-14H,11-12,16H2,1-3H3,(H,28,32)(H,29,31)/f/h28-29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1441.662606 |
| Input SMILES | N#Cc1c(C)cc(n(c1=O)CC(=O)Nc1cccc(c1)C(=O)NCCc1ccc(cc1)C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C26H26N4O3/c1-17-7-9-20(10-8-17)11-12-28-25(32)21-5-4-6-22(14-21)29-24(31)16-30-19(3)13-18(2)23(15-27)26(30)33/h4-10,13-14H,11-12,16H2,1-3H3,(H,28,32)(H,29,31) |
| Total Energy | -1441.632955 |
| Entropy | 3.316150D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1441.632011 |
| Standard InChI Key | InChIKey=BIZMIGJBMSUAAM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CCNC(=O)[C]2[CH][CH][CH][C]([CH]2)NC(=O)CN3C(=C[C](C)[C](C#N)C3=O)C |
| SMILES | N#C[C]1[C]([CH]=C(N([C]1=O)CC(=O)N[C]1[CH][CH][CH][C]([CH]1)C(=O)NCC[C]1[CH][CH][C]([CH][CH]1)C)C)C |
| Gibbs energy | -1441.730882 |
| Thermal correction to Energy | 0.543672 |
| Thermal correction to Enthalpy | 0.544616 |
| Thermal correction to Gibbs energy | 0.445746 |
