| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c2c(=O)[nH]c(nc2s1)[C@H](C)[NH+]3CCN(CC3)CC(=O)NC(C)(C)C)C |
| Molar mass | 464.23315 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52201 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.605486 |
| InChI | InChI=1/C22H34N5O4S/c1-7-31-21(30)17-13(2)16-19(29)23-18(24-20(16)32-17)14(3)27-10-8-26(9-11-27)12-15(28)25-22(4,5)6/h14,27H,7-12H2,1-6H3,(H,25,28)(H,23,24,29)/t14-/m0/s1/f/h23,25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1821.363706 |
| Input SMILES | CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)[C@@H]([NH+]1CCN(CC1)CC(=O)NC(C)(C)C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C22H34N5O4S/c1-7-31-21(30)17-13(2)16-19(29)23-18(24-20(16)32-17)14(3)27-10-8-26(9-11-27)12-15(28)25-22(4,5)6/h14,27H,7-12H2,1-6H3,(H,25,28)(H,23,24,29)/t14-/m0/s1 |
| Total Energy | -1821.332137 |
| Entropy | 3.321784D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1821.331192 |
| Standard InChI Key | InChIKey=CWXTXYIHCWESOU-AWEZNQCLSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)[C]2[C]([N][C](NC2=O)[C@H](C)[NH]3CCN(CC3)CC(=O)NC(C)(C)C)S1 |
| SMILES | CCOC(=O)C1=[C]([C]2[C](S1)[N][C](NC2=O)[C@@H]([NH]1CCN(CC1)C[C]([NH]C(C)(C)C)=O)C)C |
| Gibbs energy | -1821.430231 |
| Thermal correction to Energy | 0.637055 |
| Thermal correction to Enthalpy | 0.637999 |
| Thermal correction to Gibbs energy | 0.538961 |
