| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)Oc2c(c(=O)n3ccccc3n2)/C=C/4\C(=O)N(C(=S)S4)CCc5ccccc5 |
| Molar mass | 515.13374 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.91437 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.513218 |
| InChI | InChI=1/C28H25N3O3S2/c1-18-9-8-12-22(19(18)2)34-25-21(26(32)30-15-7-6-13-24(30)29-25)17-23-27(33)31(28(35)36-23)16-14-20-10-4-3-5-11-20/h3-13,15,17,30H,14,16H2,1-2H3,(H,29,32)/b23-17+/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2257.199268 |
| Input SMILES | S=C1S/C(=C/c2c(Oc3cccc(c3C)C)nc3n(c2=O)cccc3)/C(=O)N1CCc1ccccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C28H25N3O3S2/c1-18-9-8-12-22(19(18)2)34-25-21(26(32)30-15-7-6-13-24(30)29-25)17-23-27(33)31(28(35)36-23)16-14-20-10-4-3-5-11-20/h3-13,15,17,30H,14,16H2,1-2H3,(H,29,32)/b23-17+ |
| Total Energy | -2257.168685 |
| Entropy | 3.331746D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2257.167741 |
| Standard InChI Key | InChIKey=NDMACWFONHKFMZ-HAVVHWLPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](O[C]2N[C]3[CH][CH]C=C[NH]3C(=O)[C]2\C=C/4SC(=S)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O)[C]1C |
| SMILES | S=[C]1[N](CC[C]2[CH][CH][CH][CH][CH]2)C(=O)/C(=C\[C]2[C]([NH][C]3[CH][CH][CH]=C[NH]3C2=O)O[C]2[CH][CH][CH][C]([C]2C)C)/S1 |
| Gibbs energy | -2257.267077 |
| Thermal correction to Energy | 0.5438 |
| Thermal correction to Enthalpy | 0.544744 |
| Thermal correction to Gibbs energy | 0.445408 |
