| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N[C@H](C(Cl)(Cl)Cl)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O |
| Molar mass | 460.97706 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84908 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.32184 |
| InChI | InChI=1/C17H14Cl3N3O4S/c18-17(19,20)16(21-11-6-2-1-3-7-11)22-14(24)10-23-15(25)12-8-4-5-9-13(12)28(23,26)27/h1-9,16,21H,10H2,(H,22,24)/t16-/m0/s1/f/h22H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2890.273678 |
| Input SMILES | O=C(CN1C(=O)c2c(S1(=O)=O)cccc2)N[C@@H](C(Cl)(Cl)Cl)Nc1ccccc1 |
| Number of orbitals | 464 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C17H14Cl3N3O4S/c18-17(19,20)16(21-11-6-2-1-3-7-11)22-14(24)10-23-15(25)12-8-4-5-9-13(12)28(23,26)27/h1-9,16,21H,10H2,(H,22,24)/t16-/m0/s1 |
| Total Energy | -2890.249599 |
| Entropy | 2.817910D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2890.248655 |
| Standard InChI Key | InChIKey=WHKVMYRNISIVOO-INIZCTEOSA-N |
| Final Isomeric SMILES | ClC(Cl)(Cl)[C@@H](N[C]1[CH][CH][CH][CH][CH]1)NC(=O)CN2C(=O)[C]3[CH][CH][CH][CH][C]3[S]2(=O)=O |
| SMILES | O=C(CN1C(=O)[C]2[C]([CH][CH][CH][CH]2)S1(=O)=O)N[C@@H](C(Cl)(Cl)Cl)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2890.332671 |
| Thermal correction to Energy | 0.345918 |
| Thermal correction to Enthalpy | 0.346862 |
| Thermal correction to Gibbs energy | 0.262846 |
