| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)OC)N2C(=O)C[C@@H](C2=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 |
| Molar mass | 487.0746 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.07955 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.415997 |
| InChI | InChI=1/C21H19N4O6S2/c1-30-14-5-8-17(18(11-14)31-2)25-19(26)12-16(20(25)27)23-13-3-6-15(7-4-13)33(28,29)24-21-22-9-10-32-21/h3-11,16,23H,12H2,1-2H3/t16-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2267.825636 |
| Input SMILES | COc1cc(OC)ccc1N1C(=O)C[C@@H](C1=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C21H19N4O6S2/c1-30-14-5-8-17(18(11-14)31-2)25-19(26)12-16(20(25)27)23-13-3-6-15(7-4-13)33(28,29)24-21-22-9-10-32-21/h3-11,16,23H,12H2,1-2H3/t16-/m0/s1 |
| Total Energy | -2267.797315 |
| Entropy | 3.205065D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2267.796371 |
| Standard InChI Key | InChIKey=FWXOXNMICRHGOU-INIZCTEOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)N2C(=O)C[C@H](N[C]3[CH][CH][C]([CH][CH]3)[S]([O])(=O)[N][C]4[N]C=CS4)C2=O |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1N1C(=O)C[C@@H](C1=O)N[C]1[CH][CH][C]([CH][CH]1)[S@@]([N][C]1[N][CH]=CS1)([O])=O)OC |
| Gibbs energy | -2267.89193 |
| Thermal correction to Energy | 0.444318 |
| Thermal correction to Enthalpy | 0.445262 |
| Thermal correction to Gibbs energy | 0.349703 |
