| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)[O-])NC(=O)CS[C@H]3NN[C@@H](N3C4CC4)c5cccs5 |
| Molar mass | 470.13206 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.81833 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.477587 |
| InChI | InChI=1/C22H24N5O3S2/c28-19(24-17(21(29)30)10-13-11-23-16-5-2-1-4-15(13)16)12-32-22-26-25-20(18-6-3-9-31-18)27(22)14-7-8-14/h1-6,9,11,14,17,20,22-23,25-26H,7-8,10,12H2,(H,24,28)/t17-,20+,22+/m1/s1/f/h24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2138.398651 |
| Input SMILES | O=C(N[C@@H](C(=O)[O-])Cc1c[nH]c2c1cccc2)CS[C@H]1NN[C@@H](N1C1CC1)c1cccs1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C22H24N5O3S2/c28-19(24-17(21(29)30)10-13-11-23-16-5-2-1-4-15(13)16)12-32-22-26-25-20(18-6-3-9-31-18)27(22)14-7-8-14/h1-6,9,11,14,17,20,22-23,25-26H,7-8,10,12H2,(H,24,28)/t17-,20+,22+/m1/s1 |
| Total Energy | -2138.370799 |
| Entropy | 3.199094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2138.369855 |
| Standard InChI Key | InChIKey=PSXFPZVAGKUFLZ-AGHHOFFYSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@@H](CC1=CN[C]2[CH][CH][CH][CH][C]12)NC(=O)CS[C@H]3NN[C@@H](N3C4CC4)c5sccc5 |
| SMILES | [O][C]([O])[C@@H](C[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)[NH][C](=O)CS[C@H]1NN[C@@H]([N@]1C1CC1)C1=[CH][CH]=CS1 |
| Gibbs energy | -2138.465236 |
| Thermal correction to Energy | 0.505439 |
| Thermal correction to Enthalpy | 0.506383 |
| Thermal correction to Gibbs energy | 0.411003 |
