| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cccc2CC(=O)N[C@H](C(Cl)(Cl)Cl)NC(=S)Nc3ccccc3[N+](=O)[O-] |
| Molar mass | 510.0087 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.10322 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.38494 |
| InChI | InChI=1/C21H18Cl3N4O3S/c22-21(23,24)19(27-20(32)25-16-10-3-4-11-17(16)28(30)31)26-18(29)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,19,25,27,32H,12H2,(H,26,29)/t19-/m0/s1/f/h26H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -3022.977581 |
| Input SMILES | O=C(N[C@H](C(Cl)(Cl)Cl)NC(=S)Nc1ccccc1[N+](=O)[O-])Cc1cccc2c1cccc2 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 399 |
| Standard InChI | InChI=1S/C21H18Cl3N4O3S/c22-21(23,24)19(27-20(32)25-16-10-3-4-11-17(16)28(30)31)26-18(29)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,19,25,27,32H,12H2,(H,26,29)/t19-/m0/s1 |
| Total Energy | -3022.950257 |
| Entropy | 3.112460D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3022.949312 |
| Standard InChI Key | InChIKey=OLYOTSASTCHBQE-IBGZPJMESA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][CH][C]1N[C](S)N[C@H](NC(=O)CC2=CC=C[C]3C=CC=C[C]23)C(Cl)(Cl)Cl |
| SMILES | O=C(C[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)N[C@H](C(Cl)(Cl)Cl)N[C](S)N[C]1[CH][CH][CH][CH][C]1[N]([O])[O] |
| Gibbs energy | -3023.04211 |
| Thermal correction to Energy | 0.412264 |
| Thermal correction to Enthalpy | 0.413208 |
| Thermal correction to Gibbs energy | 0.320411 |
