| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CNc2c(c(=O)n3cc(ccc3n2)C)/C=C/4\C(=O)N(C(=S)S4)CC(C)C |
| Molar mass | 480.16537 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.92634 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.530537 |
| InChI | InChI=1/C25H28N4O2S2/c1-15(2)13-29-24(31)20(33-25(29)32)11-19-22(26-12-18-8-5-16(3)6-9-18)27-21-10-7-17(4)14-28(21)23(19)30/h5-11,14-15,28H,12-13H2,1-4H3,(H2,26,27,30)/b20-11+/f/h26-27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2124.92031 |
| Input SMILES | CC(CN1C(=S)S/C(=C/c2c(NCc3ccc(cc3)C)nc3n(c2=O)cc(cc3)C)/C1=O)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C25H28N4O2S2/c1-15(2)13-29-24(31)20(33-25(29)32)11-19-22(26-12-18-8-5-16(3)6-9-18)27-21-10-7-17(4)14-28(21)23(19)30/h5-11,14-15,28H,12-13H2,1-4H3,(H2,26,27,30)/b20-11+ |
| Total Energy | -2124.889473 |
| Entropy | 3.328023D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2124.888529 |
| Standard InChI Key | InChIKey=MCLIIAMFZOGXCR-RGVLZGJSSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN[C]2N[C]3[CH][CH]C(=C[NH]3C(=O)[C]2/C=C4/SC(=S)N(CC(C)C)C4=O)C |
| SMILES | CC(C[N]1[C](=S)S/C(=C/[C]2[C](NC[C]3[CH][CH][C]([CH][CH]3)C)N[C]3[CH][CH][C](=C[NH]3[C]2=O)C)/C1=O)C |
| Gibbs energy | -2124.987754 |
| Thermal correction to Energy | 0.561374 |
| Thermal correction to Enthalpy | 0.562318 |
| Thermal correction to Gibbs energy | 0.463093 |
