| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C[C@H](CN(C1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3c(c4c(s3)C([NH2+]C(C4)(C)C)(C)C)C(=O)N)C |
| Molar mass | 533.22562 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89236 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.664012 |
| InChI | InChI=1/C26H39N4O4S2/c1-15-11-16(2)14-30(13-15)36(33,34)18-9-7-17(8-10-18)23(32)28-24-20(22(27)31)19-12-25(3,4)29-26(5,6)21(19)35-24/h7-10,15-16,20,24H,11-14,29H2,1-6H3,(H2,27,31)(H,28,32)/t15-,16+,20-,24-/m1/s1/f/h28H,27H2 |
| Number of occupied orbitals | 142 |
| Energy at 0K | -2317.502219 |
| Input SMILES | C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)Nc1sc2c(c1C(=O)N)CC([NH2+]C2(C)C)(C)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C26H39N4O4S2/c1-15-11-16(2)14-30(13-15)36(33,34)18-9-7-17(8-10-18)23(32)28-24-20(22(27)31)19-12-25(3,4)29-26(5,6)21(19)35-24/h7-10,15-16,20,24H,11-14,29H2,1-6H3,(H2,27,31)(H,28,32)/t15-,16+,20-,24-/m1/s1 |
| Total Energy | -2317.468356 |
| Entropy | 3.427503D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2317.467411 |
| Standard InChI Key | InChIKey=DMEXHDIQFGXMFB-UKIBHBBISA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H](C)CN(C1)[S](=O)(=O)c2ccc(cc2)C(=O)N[C@@H]3SC4=C(CC(C)(C)[NH2]C4(C)C)[C@@H]3C(N)=O |
| SMILES | C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]1SC2=C([C@@H]1C(=O)N)CC([NH2]C2(C)C)(C)C |
| Gibbs energy | -2317.569602 |
| Thermal correction to Energy | 0.697876 |
| Thermal correction to Enthalpy | 0.69882 |
| Thermal correction to Gibbs energy | 0.596629 |
