| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@H]1CCc2c(sc3c2c(=O)nc([nH]3)SCC(=O)Nc4cc(ccc4O)[N+](=O)[O-])C1 |
| Molar mass | 488.11881 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2363 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.480454 |
| InChI | InChI=1/C22H24N4O5S2/c1-22(2,3)11-4-6-13-16(8-11)33-20-18(13)19(29)24-21(25-20)32-10-17(28)23-14-9-12(26(30)31)5-7-15(14)27/h5,7,9,11,27H,4,6,8,10H2,1-3H3,(H,23,28)(H,24,25,29)/t11-/m0/s1/f/h23,25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2233.639591 |
| Input SMILES | O=C(Nc1cc(ccc1O)[N+](=O)[O-])CSc1nc(=O)c2c([nH]1)sc1c2CC[C@@H](C1)C(C)(C)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C22H24N4O5S2/c1-22(2,3)11-4-6-13-16(8-11)33-20-18(13)19(29)24-21(25-20)32-10-17(28)23-14-9-12(26(30)31)5-7-15(14)27/h5,7,9,11,27H,4,6,8,10H2,1-3H3,(H,23,28)(H,24,25,29)/t11-/m0/s1 |
| Total Energy | -2233.6099 |
| Entropy | 3.217676D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2233.608956 |
| Standard InChI Key | InChIKey=CZZIYOMCFBIRCS-NSHDSACASA-N |
| Final Isomeric SMILES | CC(C)(C)[C@H]1CCC2=C(C1)S[C]3NC(=NC(=O)[C]23)SCC(=O)N[C]4[CH][C]([CH][CH][C]4O)N([O])[O] |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1O)[N]([O])[O])CSC1=NC(=O)[C]2[C](N1)SC1=[C]2CC[C@@H](C1)C(C)(C)C |
| Gibbs energy | -2233.704891 |
| Thermal correction to Energy | 0.510145 |
| Thermal correction to Enthalpy | 0.511089 |
| Thermal correction to Gibbs energy | 0.415154 |
