| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CC(=O)N2[C@@H]([NH+]=C(N[C@@H]2N1)NCCc3c[nH]c4c3cccc4)c5ccc(cc5)SC |
| Molar mass | 449.21236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44419 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.549999 |
| InChI | InChI=1/C24H29N6OS/c1-15-13-21(31)30-22(16-7-9-18(32-2)10-8-16)28-23(29-24(30)27-15)25-12-11-17-14-26-20-6-4-3-5-19(17)20/h3-10,14-15,22,24-29H,11-13H2,1-2H3/t15-,22-,24+/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1724.092521 |
| Input SMILES | CSc1ccc(cc1)[C@@H]1[NH+]=C(NCCc2c[nH]c3c2cccc3)N[C@H]2N1C(=O)C[C@H](N2)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H29N6OS/c1-15-13-21(31)30-22(16-7-9-18(32-2)10-8-16)28-23(29-24(30)27-15)25-12-11-17-14-26-20-6-4-3-5-19(17)20/h3-10,14-15,22,24-29H,11-13H2,1-2H3/t15-,22-,24+/m1/s1 |
| Total Energy | -1724.064946 |
| Entropy | 3.071742D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1724.064002 |
| Standard InChI Key | InChIKey=MFJWQDFQSQCRLZ-CHVDNLQBSA-N |
| Final Isomeric SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]2N[C](NCCC3=CN[C]4[CH][CH][CH][CH][C]34)N[C@@H]5N[C@H](C)CC(=O)N25 |
| SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]1[NH][C]([NH]CC[C]2=CN[C]3[C]2[CH][CH][CH][CH]3)[NH][C@H]2N1C(=O)C[C@H](N2)C |
| Gibbs energy | -1724.155586 |
| Thermal correction to Energy | 0.577574 |
| Thermal correction to Enthalpy | 0.578518 |
| Thermal correction to Gibbs energy | 0.486934 |
