| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)CN1c2c(c(nn2c3ccc(cc3C)C)C(C)(C)C)[C@H](SCC1=O)c4cccs4 |
| Molar mass | 524.22797 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86107 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.646175 |
| InChI | InChI=1/C28H40N4O2S2/c1-7-8-13-29-22(33)16-31-23(34)17-36-25(21-10-9-14-35-21)24-26(28(4,5)6)30-32(27(24)31)20-12-11-18(2)15-19(20)3/h9-12,14-15,24-27,30H,7-8,13,16-17H2,1-6H3,(H,29,33)/t24-,25-,26-,27+/m1/s1/f/h29H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2243.165668 |
| Input SMILES | CCCCNC(=O)CN1C(=O)CS[C@@H](c2c1n(nc2C(C)(C)C)c1ccc(cc1C)C)c1cccs1 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C28H40N4O2S2/c1-7-8-13-29-22(33)16-31-23(34)17-36-25(21-10-9-14-35-21)24-26(28(4,5)6)30-32(27(24)31)20-12-11-18(2)15-19(20)3/h9-12,14-15,24-27,30H,7-8,13,16-17H2,1-6H3,(H,29,33)/t24-,25-,26-,27+/m1/s1 |
| Total Energy | -2243.130315 |
| Entropy | 3.631092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2243.129371 |
| Standard InChI Key | InChIKey=WHEXNIPPNKGZRT-CWTOASCOSA-N |
| Final Isomeric SMILES | CCCCNC(=O)CN1[C@@H]2[C@@H]([C@@H](NN2c3ccc(C)cc3C)C(C)(C)C)[C@H](SCC1=O)c4sccc4 |
| SMILES | CCCCNC(=O)CN1C(=O)CS[C@@H]([C@H]2[C@@H]1N(N[C@H]2C(C)(C)C)c1ccc(cc1C)C)c1cccs1 |
| Gibbs energy | -2243.237632 |
| Thermal correction to Energy | 0.681527 |
| Thermal correction to Enthalpy | 0.682471 |
| Thermal correction to Gibbs energy | 0.574211 |
