| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc(c1NS(=O)(=O)c2ccc3c(c2)N(C(=O)CO3)Cc4nc(on4)CC)C |
| Molar mass | 456.14674 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.48393 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.478453 |
| InChI | InChI=1/C22H24N4O5S/c1-4-15-8-6-7-14(3)22(15)25-32(28,29)16-9-10-18-17(11-16)26(21(27)13-30-18)12-19-23-20(5-2)31-24-19/h6-11,25H,4-5,12-13H2,1-3H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1836.124597 |
| Input SMILES | CCc1onc(n1)CN1C(=O)COc2c1cc(cc2)S(=O)(=O)Nc1c(C)cccc1CC |
| Number of orbitals | 532 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C22H24N4O5S/c1-4-15-8-6-7-14(3)22(15)25-32(28,29)16-9-10-18-17(11-16)26(21(27)13-30-18)12-19-23-20(5-2)31-24-19/h6-11,25H,4-5,12-13H2,1-3H3 |
| Total Energy | -1836.096631 |
| Entropy | 3.087976D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1836.095687 |
| Standard InChI Key | InChIKey=HOYODFAMUWOXNR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][C](C)[C]1N[S](=O)(=O)[C]2[CH][CH][C]3OCC(=O)N(Cc4noc(CC)n4)[C]3[CH]2 |
| SMILES | CCC1=[N][C](=NO1)CN1C(=O)CO[C]2[C]1[CH][C]([CH][CH]2)S(=O)(=O)N[C]1[C]([CH][CH][CH][C]1CC)C |
| Gibbs energy | -1836.187755 |
| Thermal correction to Energy | 0.506419 |
| Thermal correction to Enthalpy | 0.507363 |
| Thermal correction to Gibbs energy | 0.415295 |
