| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(ccs2)C(=O)N)c3ccc4c(c3)CCC4 |
| Molar mass | 412.12053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35903 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.414015 |
| InChI | InChI=1/C20H20N4O4S/c1-20(13-6-5-11-3-2-4-12(11)9-13)18(27)24(19(28)23-20)10-15(25)22-17-14(16(21)26)7-8-29-17/h5-9H,2-4,10H2,1H3,(H2,21,26)(H,22,25)(H,23,28)/t20-/m1/s1/f/h22-23H,21H2 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1683.461058 |
| Input SMILES | O=C(Nc1sccc1C(=O)N)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)CCC2 |
| Number of orbitals | 479 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C20H20N4O4S/c1-20(13-6-5-11-3-2-4-12(11)9-13)18(27)24(19(28)23-20)10-15(25)22-17-14(16(21)26)7-8-29-17/h5-9H,2-4,10H2,1H3,(H2,21,26)(H,22,25)(H,23,28)/t20-/m1/s1 |
| Total Energy | -1683.436511 |
| Entropy | 2.804662D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1683.435567 |
| Standard InChI Key | InChIKey=OJXZXBZKVKQRDH-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C@@]1(NC(=O)N(CC(=O)N[C]2SC=C[C]2C(N)=O)C1=O)[C]3[CH][CH][C]4CCC[C]4[CH]3 |
| SMILES | O=C(N[C]1SC=[CH][C]1C(=O)N)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]2[C]([CH]1)CCC2 |
| Gibbs energy | -1683.519188 |
| Thermal correction to Energy | 0.438561 |
| Thermal correction to Enthalpy | 0.439506 |
| Thermal correction to Gibbs energy | 0.355884 |
