| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NC1CC[NH+](CC1)CC(C)C)SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4 |
| Molar mass | 485.2045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41779 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.599503 |
| InChI | InChI=1/C25H33N4O2S2/c1-16(2)13-29-11-9-19(10-12-29)26-23(30)17(3)32-15-21-27-24(31)22-20(14-33-25(22)28-21)18-7-5-4-6-8-18/h4-8,14,16-17,19,29H,9-13,15H2,1-3H3,(H,26,30)(H,27,28,31)/t17-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2127.721375 |
| Input SMILES | CC(C[NH+]1CCC(CC1)NC(=O)[C@@H](SCc1nc2scc(c2c(=O)[nH]1)c1ccccc1)C)C |
| Number of orbitals | 569 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H33N4O2S2/c1-16(2)13-29-11-9-19(10-12-29)26-23(30)17(3)32-15-21-27-24(31)22-20(14-33-25(22)28-21)18-7-5-4-6-8-18/h4-8,14,16-17,19,29H,9-13,15H2,1-3H3,(H,26,30)(H,27,28,31)/t17-/m0/s1 |
| Total Energy | -2127.690608 |
| Entropy | 3.356565D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2127.689664 |
| Standard InChI Key | InChIKey=AXQCKSMMTPHKFO-KRWDZBQOSA-N |
| Final Isomeric SMILES | CC(C)C[NH]1CCC(CC1)NC(=O)[C@H](C)SCC2=N[C]3SC=C([C]4[CH][CH][CH][CH][CH]4)[C]3C(=O)N2 |
| SMILES | C[C@@H](C(=O)NC1CC[NH](CC1)CC(C)C)SCC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1 |
| Gibbs energy | -2127.78974 |
| Thermal correction to Energy | 0.63027 |
| Thermal correction to Enthalpy | 0.631214 |
| Thermal correction to Gibbs energy | 0.531138 |
