| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1n2c3c(c(n2)C(C)(C)C)[C@@H](SCC(=O)N3CC(=O)NCC[NH+](C)C)c4ccsc4 |
| Molar mass | 526.23104 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66815 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.653206 |
| InChI | InChI=1/C27H40N5O2S2/c1-18-9-7-8-10-20(18)32-26-23(25(29-32)27(2,3)4)24(19-11-14-35-16-19)36-17-22(34)31(26)15-21(33)28-12-13-30(5)6/h7-11,14,16,23-26,29-30H,12-13,15,17H2,1-6H3,(H,28,33)/t23-,24-,25-,26+/m0/s1/f/h28H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2259.543987 |
| Input SMILES | O=C(CN1C(=O)CS[C@H](c2c1n(nc2C(C)(C)C)c1ccccc1C)c1ccsc1)NCC[NH+](C)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C27H40N5O2S2/c1-18-9-7-8-10-20(18)32-26-23(25(29-32)27(2,3)4)24(19-11-14-35-16-19)36-17-22(34)31(26)15-21(33)28-12-13-30(5)6/h7-11,14,16,23-26,29-30H,12-13,15,17H2,1-6H3,(H,28,33)/t23-,24-,25-,26+/m0/s1 |
| Total Energy | -2259.510229 |
| Entropy | 3.391313D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2259.509285 |
| Standard InChI Key | InChIKey=LAGLKJMFYHPWEL-ASDGIDEWSA-N |
| Final Isomeric SMILES | C[NH](C)CCNC(=O)CN1[C@H]2[C@H]([C@H](NN2c3ccccc3C)C(C)(C)C)[C@@H](SCC1=O)c4cscc4 |
| SMILES | C[NH](CCNC(=O)CN1C(=O)CS[C@H]([C@@H]2[C@H]1N(N[C@@H]2C(C)(C)C)c1ccccc1C)c1ccsc1)C |
| Gibbs energy | -2259.610397 |
| Thermal correction to Energy | 0.686964 |
| Thermal correction to Enthalpy | 0.687908 |
| Thermal correction to Gibbs energy | 0.586796 |
