| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc2cc(n1ncc(=O)[nH]c1=O)cc(Cl)c2Oc4ccc(O)c(S(=O)(=O)N3CCOCC3)c4 |
| Molar mass | 494.0663 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69045 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.420423 |
| InChI | InChI=1/C20H19ClN4O7S/c1-12-8-13(25-20(28)23-18(27)11-22-25)9-15(21)19(12)32-14-2-3-16(26)17(10-14)33(29,30)24-4-6-31-7-5-24/h2-3,8-11,26H,4-7H2,1H3,(H,23,27,28)/f/h23H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2366.737794 |
| Input SMILES | O=c1cnn(c(=O)[nH]1)c1cc(C)c(c(c1)Cl)Oc1ccc(c(c1)S(=O)(=O)N1CCOCC1)O |
| Number of orbitals | 541 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C20H19ClN4O7S/c1-12-8-13(25-20(28)23-18(27)11-22-25)9-15(21)19(12)32-14-2-3-16(26)17(10-14)33(29,30)24-4-6-31-7-5-24/h2-3,8-11,26H,4-7H2,1H3,(H,23,27,28) |
| Total Energy | -2366.710483 |
| Entropy | 3.067181D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2366.709539 |
| Standard InChI Key | InChIKey=HMWYFBZWNFUGKI-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][C](Cl)[C]1O[C]2[CH][CH][C](O)[C]([CH]2)[S]([O])(=O)N3CCOCC3)N4N=CC(=O)NC4=O |
| SMILES | O=c1cnn(c(=O)[nH]1)[C]1[CH][C]([C]([C]([CH]1)Cl)O[C]1[CH][CH][C]([C]([CH]1)[S@@]([O])(=O)N1CCOCC1)O)C |
| Gibbs energy | -2366.800987 |
| Thermal correction to Energy | 0.447734 |
| Thermal correction to Enthalpy | 0.448678 |
| Thermal correction to Gibbs energy | 0.35723 |
