| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | O=S(=O)(Nc1ccccc1)c5ccc4N(c3nc(CCCC2CCCC2)cs3)CCc4c5 |
| Molar mass | 467.17012 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51467 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.541672 |
| InChI | InChI=1/C25H29N3O2S2/c29-32(30,27-21-10-2-1-3-11-21)23-13-14-24-20(17-23)15-16-28(24)25-26-22(18-31-25)12-6-9-19-7-4-5-8-19/h1-3,10-11,13-14,17-19,27H,4-9,12,15-16H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2071.082122 |
| Input SMILES | O=S(=O)(c1ccc2c(c1)CCN2c1scc(n1)CCCC1CCCC1)Nc1ccccc1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C25H29N3O2S2/c29-32(30,27-21-10-2-1-3-11-21)23-13-14-24-20(17-23)15-16-28(24)25-26-22(18-31-25)12-6-9-19-7-4-5-8-19/h1-3,10-11,13-14,17-19,27H,4-9,12,15-16H2 |
| Total Energy | -2071.054345 |
| Entropy | 3.182157D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2071.053401 |
| Standard InChI Key | InChIKey=UBEDCHWEFAXZEN-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=[S](=O)(N[C]1[CH][CH][CH][CH][CH]1)[C]2[CH][CH][C]3[C]([CH]2)CCN3c4scc(CCCC5CCCC5)n4 |
| SMILES | O=S(=O)([C]1[CH][CH][C]2[C]([CH]1)CCN2C1=[N][C](=CS1)CCCC1CCCC1)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2071.148277 |
| Thermal correction to Energy | 0.569449 |
| Thermal correction to Enthalpy | 0.570393 |
| Thermal correction to Gibbs energy | 0.475517 |
