| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2(CC1)C(=O)N(C(=O)N2)Cc3[nH]c4c5ccccc5oc4c(=O)n3 |
| Molar mass | 380.14846 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78324 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.415385 |
| InChI | InChI=1/C20H20N4O4/c1-11-6-8-20(9-7-11)18(26)24(19(27)23-20)10-14-21-15-12-4-2-3-5-13(12)28-16(15)17(25)22-14/h2-5,11H,6-10H2,1H3,(H,23,27)(H,21,22,25)/t11-,20+/f/h21,23H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1285.928657 |
| Input SMILES | CC1CCC2(CC1)NC(=O)N(C2=O)Cc1nc(=O)c2c([nH]1)c1ccccc1o2 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C20H20N4O4/c1-11-6-8-20(9-7-11)18(26)24(19(27)23-20)10-14-21-15-12-4-2-3-5-13(12)28-16(15)17(25)22-14/h2-5,11H,6-10H2,1H3,(H,23,27)(H,21,22,25)/t11-,20+ |
| Total Energy | -1285.907126 |
| Entropy | 2.514473D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1285.906181 |
| Standard InChI Key | InChIKey=XLIJMVRSFYQYDM-IYVRIMFBSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@@]2(CC1)NC(=O)N(CC3=NC(=O)[C]4O[C]5[CH][CH][CH][CH][C]5[C]4N3)C2=O |
| SMILES | C[C@@H]1CC[C@@]2(CC1)NC(=O)N(C2=O)CC1=NC(=O)[C]2[C]([C]3[CH][CH][CH][CH][C]3O2)N1 |
| Gibbs energy | -1285.98115 |
| Thermal correction to Energy | 0.436916 |
| Thermal correction to Enthalpy | 0.43786 |
| Thermal correction to Gibbs energy | 0.362891 |
