| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1NC(=O)[C@H](C)Sc2nnc(s2)SCc3ccc(cc3)C(C)C)[N+](=O)[O-] |
| Molar mass | 488.10106 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67684 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.467753 |
| InChI | InChI=1/C22H24N4O3S3/c1-13(2)17-8-6-16(7-9-17)12-30-21-24-25-22(32-21)31-15(4)20(27)23-19-11-18(26(28)29)10-5-14(19)3/h5-11,13,15H,12H2,1-4H3,(H,23,27)/t15-/m0/s1/f/h23H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2481.394898 |
| Input SMILES | O=C([C@@H](Sc1nnc(s1)SCc1ccc(cc1)C(C)C)C)Nc1cc(ccc1C)[N+](=O)[O-] |
| Number of orbitals | 540 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C22H24N4O3S3/c1-13(2)17-8-6-16(7-9-17)12-30-21-24-25-22(32-21)31-15(4)20(27)23-19-11-18(26(28)29)10-5-14(19)3/h5-11,13,15H,12H2,1-4H3,(H,23,27)/t15-/m0/s1 |
| Total Energy | -2481.364219 |
| Entropy | 3.473185D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2481.363275 |
| Standard InChI Key | InChIKey=WEOMWKLCPJVEPN-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1NC(=O)[C@H](C)Sc2sc(SC[C]3[CH][CH][C]([CH][CH]3)C(C)C)nn2)N([O])[O] |
| SMILES | O=C([C@@H](Sc1nnc(s1)SC[C]1[CH][CH][C]([CH][CH]1)C(C)C)C)N[C]1[CH][C]([CH][CH][C]1C)[N]([O])[O] |
| Gibbs energy | -2481.466828 |
| Thermal correction to Energy | 0.498432 |
| Thermal correction to Enthalpy | 0.499376 |
| Thermal correction to Gibbs energy | 0.395823 |
