| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NC(=O)C2=C([NH+]=C3N([C@@H]2c4ccc(cc4)NC(=O)C(C)(C)CCl)CCCS3)C |
| Molar mass | 525.2091 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.49642 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.625533 |
| InChI | InChI=1/C28H34ClN4O2S/c1-17-7-12-22(18(2)15-17)32-25(34)23-19(3)30-27-33(13-6-14-36-27)24(23)20-8-10-21(11-9-20)31-26(35)28(4,5)16-29/h7-12,15,24,30H,6,13-14,16H2,1-5H3,(H,31,35)(H,32,34)/t24-/m1/s1/f/h31-32H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2303.860733 |
| Input SMILES | ClCC(C(=O)Nc1ccc(cc1)[C@H]1N2CCCSC2=[NH+]C(=C1C(=O)Nc1ccc(cc1C)C)C)(C)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C28H34ClN4O2S/c1-17-7-12-22(18(2)15-17)32-25(34)23-19(3)30-27-33(13-6-14-36-27)24(23)20-8-10-21(11-9-20)31-26(35)28(4,5)16-29/h7-12,15,24,30H,6,13-14,16H2,1-5H3,(H,31,35)(H,32,34)/t24-/m1/s1 |
| Total Energy | -2303.826113 |
| Entropy | 3.672111D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2303.825169 |
| Standard InChI Key | InChIKey=GNGYVPGXIZEZNB-XMMPIXPASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)C2=C(C)N[C]3SCCCN3[C@@H]2[C]4[CH][CH][C]([CH][CH]4)NC(=O)C(C)(C)CCl)[C](C)[CH]1 |
| SMILES | ClCC(C(=O)N[C]1[CH][CH][C]([CH][CH]1)[C@@H]1C(=C(C)[NH][C]2[N@@]1CCCS2)C(=O)N[C]1[CH][CH][C]([CH][C]1C)C)(C)C |
| Gibbs energy | -2303.934653 |
| Thermal correction to Energy | 0.660153 |
| Thermal correction to Enthalpy | 0.661098 |
| Thermal correction to Gibbs energy | 0.551613 |
