| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCS(=O)(=O)Oc1cccc(c1)c2c(n3ccc(cc3[nH+]2)C)NC(C)(C)CC(C)(C)C |
| Molar mass | 472.26339 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.46487 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.654952 |
| InChI | InChI=1/C26H38N3O3S/c1-8-9-15-33(30,31)32-21-12-10-11-20(17-21)23-24(28-26(6,7)18-25(3,4)5)29-14-13-19(2)16-22(29)27-23/h10-14,16-17,27-28H,8-9,15,18H2,1-7H3 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1791.240102 |
| Input SMILES | CCCCS(=O)(=O)Oc1cccc(c1)c1[nH+]c2n(c1NC(CC(C)(C)C)(C)C)ccc(c2)C |
| Number of orbitals | 575 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C26H38N3O3S/c1-8-9-15-33(30,31)32-21-12-10-11-20(17-21)23-24(28-26(6,7)18-25(3,4)5)29-14-13-19(2)16-22(29)27-23/h10-14,16-17,27-28H,8-9,15,18H2,1-7H3 |
| Total Energy | -1791.207227 |
| Entropy | 3.383599D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1791.206283 |
| Standard InChI Key | InChIKey=YHUFWYMXGVTMLE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC[S](=O)(=O)O[C]1[CH][CH][CH][C]([CH]1)C2=C(NC(C)(C)CC(C)(C)C)N3C=CC(=C[C]3N2)C |
| SMILES | CCCCS(=O)(=O)O[C]1[CH][CH][CH][C]([CH]1)C1=C(NC(CC(C)(C)C)(C)C)[N]2[C]([CH]=[C]([CH]=C2)C)N1 |
| Gibbs energy | -1791.307165 |
| Thermal correction to Energy | 0.687827 |
| Thermal correction to Enthalpy | 0.688771 |
| Thermal correction to Gibbs energy | 0.587889 |
