| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(c2n(n1)C(=O)CCC(=O)N2)c3ccc(c(c3)S(=O)(=O)Nc4cccc(c4)C)C |
| Molar mass | 452.15183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89644 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.478969 |
| InChI | InChI=1/C23H24N4O4S/c1-4-18-22(23-24-20(28)10-11-21(29)27(23)25-18)16-9-8-15(3)19(13-16)32(30,31)26-17-7-5-6-14(2)12-17/h5-9,12-13,26H,4,10-11H2,1-3H3,(H,24,28)/f/h24H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1799.173858 |
| Input SMILES | CCc1nn2c(c1c1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)C)C)NC(=O)CCC2=O |
| Number of orbitals | 532 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H24N4O4S/c1-4-18-22(23-24-20(28)10-11-21(29)27(23)25-18)16-9-8-15(3)19(13-16)32(30,31)26-17-7-5-6-14(2)12-17/h5-9,12-13,26H,4,10-11H2,1-3H3,(H,24,28) |
| Total Energy | -1799.145851 |
| Entropy | 3.049639D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1799.144907 |
| Standard InChI Key | InChIKey=OTZJQXGUOMGSPV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[N]N2[C](NC(=O)CCC2=O)[C]1[C]3[CH][CH][C](C)[C]([CH]3)[S](=O)(=O)N[C]4[CH][CH][CH][C](C)[CH]4 |
| SMILES | CC[C]1[N]N2[C]([C]1[C]1[CH][CH][C]([C]([CH]1)S(=O)(=O)N[C]1[CH][CH][CH][C]([CH]1)C)C)NC(=O)CCC2=O |
| Gibbs energy | -1799.235832 |
| Thermal correction to Energy | 0.506976 |
| Thermal correction to Enthalpy | 0.50792 |
| Thermal correction to Gibbs energy | 0.416995 |
