| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)c2nnc(n2CC(=O)[O-])S[C@H](C)C(=O)NC(=O)NC(C)C |
| Molar mass | 404.13925 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72339 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.427696 |
| InChI | InChI=1/C18H22N5O4S/c1-10(2)19-17(27)20-16(26)12(4)28-18-22-21-15(23(18)9-14(24)25)13-7-5-6-11(3)8-13/h5-8,10,12H,9H2,1-4H3,(H2,19,20,26,27)/t12-/m1/s1/f/h19-20H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1663.346098 |
| Input SMILES | CC(NC(=O)NC(=O)[C@H](Sc1nnc(n1CC(=O)[O-])c1cccc(c1)C)C)C |
| Number of orbitals | 468 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C18H22N5O4S/c1-10(2)19-17(27)20-16(26)12(4)28-18-22-21-15(23(18)9-14(24)25)13-7-5-6-11(3)8-13/h5-8,10,12H,9H2,1-4H3,(H2,19,20,26,27)/t12-/m1/s1 |
| Total Energy | -1663.319707 |
| Entropy | 2.931142D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1663.318763 |
| Standard InChI Key | InChIKey=SWWSLBVKIFQBPY-GFCCVEGCSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)[C]2[N][N][C](S[C@H](C)C(=O)NC(=O)NC(C)C)N2C[C]([O])[O] |
| SMILES | CC(NC(=O)NC(=O)[C@H](S[C]1[N][N][C](N1C[C]([O])[O])[C]1[CH][CH][CH][C]([CH]1)C)C)C |
| Gibbs energy | -1663.406155 |
| Thermal correction to Energy | 0.454087 |
| Thermal correction to Enthalpy | 0.455031 |
| Thermal correction to Gibbs energy | 0.367639 |
