| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CN(C[C@@H](O1)C)C(=O)CSC2=NC(=O)[C@@H](C(=N2)NC(=O)C)NC(=O)c3ccccc3 |
| Molar mass | 459.15764 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3261 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.490764 |
| InChI | InChI=1/C21H25N5O5S/c1-12-9-26(10-13(2)31-12)16(28)11-32-21-24-18(22-14(3)27)17(20(30)25-21)23-19(29)15-7-5-4-6-8-15/h4-8,12-13,17H,9-11H2,1-3H3,(H,23,29)(H,22,24,25,27,30)/t12-,13+,17-/m1/s1/f/h22-23H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1853.431354 |
| Input SMILES | C[C@@H]1O[C@H](C)CN(C1)C(=O)CSC1=NC(=O)[C@@H](C(=N1)NC(=O)C)NC(=O)c1ccccc1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C21H25N5O5S/c1-12-9-26(10-13(2)31-12)16(28)11-32-21-24-18(22-14(3)27)17(20(30)25-21)23-19(29)15-7-5-4-6-8-15/h4-8,12-13,17H,9-11H2,1-3H3,(H,23,29)(H,22,24,25,27,30)/t12-,13+,17-/m1/s1 |
| Total Energy | -1853.402038 |
| Entropy | 3.210062D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1853.401093 |
| Standard InChI Key | InChIKey=BWNKFTBOBNMXIV-IIYDPXPESA-N |
| Final Isomeric SMILES | C[C@H]1CN(C[C@@H](C)O1)C(=O)CS[C]2[N]C(=O)[C@H](NC(=O)[C]3[CH][CH][CH][CH][CH]3)C(=N2)NC(C)=O |
| SMILES | C[C@@H]1O[C@H](C)CN(C1)C(=O)CS[C]1[N][C](=O)[C@@H](C(=N1)NC(=O)C)NC(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1853.496801 |
| Thermal correction to Energy | 0.52008 |
| Thermal correction to Enthalpy | 0.521024 |
| Thermal correction to Gibbs energy | 0.425316 |
