| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)n2c3c(c(n2)C(C)(C)C)[C@@H](SCC(=O)N3CC(=O)NCCOC)c4cccs4 |
| Molar mass | 526.20723 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.97618 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.622357 |
| InChI | InChI=1/C27H38N4O3S2/c1-17-9-7-10-19(18(17)2)31-26-23(25(29-31)27(3,4)5)24(20-11-8-14-35-20)36-16-22(33)30(26)15-21(32)28-12-13-34-6/h7-11,14,23-26,29H,12-13,15-16H2,1-6H3,(H,28,32)/t23-,24-,25-,26+/m0/s1/f/h28H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2278.995545 |
| Input SMILES | COCCNC(=O)CN1C(=O)CS[C@H](c2c1n(nc2C(C)(C)C)c1cccc(c1C)C)c1cccs1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H38N4O3S2/c1-17-9-7-10-19(18(17)2)31-26-23(25(29-31)27(3,4)5)24(20-11-8-14-35-20)36-16-22(33)30(26)15-21(32)28-12-13-34-6/h7-11,14,23-26,29H,12-13,15-16H2,1-6H3,(H,28,32)/t23-,24-,25-,26+/m0/s1 |
| Total Energy | -2278.96096 |
| Entropy | 3.533859D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2278.960016 |
| Standard InChI Key | InChIKey=CXKZKOOMGZYOEX-ASDGIDEWSA-N |
| Final Isomeric SMILES | COCCNC(=O)CN1[C@H]2[C@H]([C@H](NN2c3cccc(C)c3C)C(C)(C)C)[C@@H](SCC1=O)c4sccc4 |
| SMILES | COCCNC(=O)CN1C(=O)CS[C@H]([C@@H]2[C@H]1N(N[C@@H]2C(C)(C)C)c1cccc(c1C)C)c1cccs1 |
| Gibbs energy | -2279.065378 |
| Thermal correction to Energy | 0.656942 |
| Thermal correction to Enthalpy | 0.657886 |
| Thermal correction to Gibbs energy | 0.552525 |
