| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1C)C)/C=C\2/c3cc(ccc3N(C2=O)C)S(=O)(=O)N4CCOCC4 |
| Molar mass | 415.15658 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.16554 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.475214 |
| InChI | InChI=1/C21H25N3O4S/c1-14-11-16(15(2)22(14)3)12-19-18-13-17(5-6-20(18)23(4)21(19)25)29(26,27)24-7-9-28-10-8-24/h5-6,11-13H,7-10H2,1-4H3 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1669.54942 |
| Input SMILES | O=C1N(C)c2c(/C/1=C/c1cc(n(c1C)C)C)cc(cc2)S(=O)(=O)N1CCOCC1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C21H25N3O4S/c1-14-11-16(15(2)22(14)3)12-19-18-13-17(5-6-20(18)23(4)21(19)25)29(26,27)24-7-9-28-10-8-24/h5-6,11-13H,7-10H2,1-4H3 |
| Total Energy | -1669.523371 |
| Entropy | 2.872111D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1669.522427 |
| Standard InChI Key | InChIKey=DQFCEQNOFGXXOG-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C](C=C(C)N1C)C=C2[C]3[CH][C]([CH][CH][C]3N(C)C2=O)[S]([O])(=O)N4CCOCC4 |
| SMILES | O=C1N(C)[C]2[C]([CH][C]([CH][CH]2)[S@]([O])(=O)N2CCOCC2)/C/1=[CH][C]1[CH]=C([N]([C]1C)C)C |
| Gibbs energy | -1669.608059 |
| Thermal correction to Energy | 0.501263 |
| Thermal correction to Enthalpy | 0.502207 |
| Thermal correction to Gibbs energy | 0.416576 |
