| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(nc1)[n+]2c(=O)c3ccccc3[nH]c2SCC(=O)N[C@@H]4CCOc5c4cccc5 |
| Molar mass | 459.14909 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.13316 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.478308 |
| InChI | InChI=1/C25H23N4O3S/c1-16-10-11-22(26-14-16)29-24(31)18-7-2-4-8-19(18)28-25(29)33-15-23(30)27-20-12-13-32-21-9-5-3-6-17(20)21/h2-11,14,20,28H,12-13,15H2,1H3,(H,27,30)/t20-/m1/s1/f/h27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1799.371268 |
| Input SMILES | O=C(N[C@@H]1CCOc2c1cccc2)CSc1[nH]c2ccccc2c(=O)[n+]1c1ccc(cn1)C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H23N4O3S/c1-16-10-11-22(26-14-16)29-24(31)18-7-2-4-8-19(18)28-25(29)33-15-23(30)27-20-12-13-32-21-9-5-3-6-17(20)21/h2-11,14,20,28H,12-13,15H2,1H3,(H,27,30)/t20-/m1/s1 |
| Total Energy | -1799.344423 |
| Entropy | 3.053362D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1799.343479 |
| Standard InChI Key | InChIKey=YADPTHUUZVCWEQ-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([N][CH]1)N2[C](N[C]3[CH][CH][CH][CH][C]3C2=O)SCC(=O)N[C@@H]4CCO[C]5[CH][CH][CH][CH][C]45 |
| SMILES | O=[C]([NH][C@@H]1CCO[C]2[C]1[CH][CH][CH][CH]2)CS[C]1[NH][C]2[CH][CH][CH][CH][C]2C(=O)[N]1[C]1[CH][CH][C]([CH][N]1)C |
| Gibbs energy | -1799.434515 |
| Thermal correction to Energy | 0.505153 |
| Thermal correction to Enthalpy | 0.506098 |
| Thermal correction to Gibbs energy | 0.415061 |
