| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)S(=O)(=O)N2CCCC2)NC(=O)c3ccc4c(c3)NC(=O)CS4 |
| Molar mass | 417.0817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71168 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.393833 |
| InChI | InChI=1/C19H19N3O4S2/c23-18-12-27-17-7-6-13(10-16(17)21-18)19(24)20-14-4-3-5-15(11-14)28(25,26)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9,12H2,(H,20,24)(H,21,23)/f/h20-21H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1987.961003 |
| Input SMILES | O=C1CSc2c(N1)cc(cc2)C(=O)Nc1cccc(c1)S(=O)(=O)N1CCCC1 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C19H19N3O4S2/c23-18-12-27-17-7-6-13(10-16(17)21-18)19(24)20-14-4-3-5-15(11-14)28(25,26)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9,12H2,(H,20,24)(H,21,23) |
| Total Energy | -1987.93774 |
| Entropy | 2.740164D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1987.936796 |
| Standard InChI Key | InChIKey=FDHVUWQGRBXSPB-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1CS[C]2[CH][CH][C]([CH][C]2N1)C(=O)N[C]3[CH][CH][CH][C]([CH]3)[S](=O)(=O)N4CCCC4 |
| SMILES | O=C1CS[C]2[C]([CH][C]([CH][CH]2)C(=O)N[C]2[CH][CH][CH][C]([CH]2)S(=O)(=O)N2CCCC2)N1 |
| Gibbs energy | -1988.018494 |
| Thermal correction to Energy | 0.417096 |
| Thermal correction to Enthalpy | 0.418041 |
| Thermal correction to Gibbs energy | 0.336343 |
