| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)c2ccc(c(c2)OC)OC)C(=O)NCc3ccc[nH+]c3N(C)C |
| Molar mass | 413.16474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.78267 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.475836 |
| InChI | InChI=1/C21H25N4O3S/c1-13-18(20(26)23-12-15-7-6-10-22-19(15)25(2)3)29-21(24-13)14-8-9-16(27-4)17(11-14)28-5/h6-11,22H,12H2,1-5H3,(H,23,26)/f/h23H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1648.993925 |
| Input SMILES | COc1cc(ccc1OC)c1nc(c(s1)C(=O)NCc1ccc[nH+]c1N(C)C)C |
| Number of orbitals | 489 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C21H25N4O3S/c1-13-18(20(26)23-12-15-7-6-10-22-19(15)25(2)3)29-21(24-13)14-8-9-16(27-4)17(11-14)28-5/h6-11,22H,12H2,1-5H3,(H,23,26) |
| Total Energy | -1648.966661 |
| Entropy | 3.007345D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1648.965717 |
| Standard InChI Key | InChIKey=QZMBFRVKJMNIAN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C]2[N]C(=C(S2)C(=O)NC[C]3[CH]C=CN[C]3N(C)C)C |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C]1[N][C](=C(S1)C(=O)NC[C]1[CH][CH]=CN[C]1[N](C)C)C |
| Gibbs energy | -1649.055381 |
| Thermal correction to Energy | 0.5031 |
| Thermal correction to Enthalpy | 0.504045 |
| Thermal correction to Gibbs energy | 0.41438 |
