| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2ccc(cc2oc1=O)S(=O)(=O)NC[C@@H](c3ccccc3Cl)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 482.09413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.86022 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.449871 |
| InChI | InChI=1/C24H21ClN3O4S/c1-28-22-11-10-15(12-23(22)32-24(28)29)33(30,31)27-14-19(16-6-2-4-8-20(16)25)18-13-26-21-9-5-3-7-17(18)21/h2-12,19,26H,13-14H2,1H3,(H,27,30,31)/t19-/m0/s1/f/h27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2240.153742 |
| Input SMILES | Clc1ccccc1[C@@H](C1=c2ccccc2=[NH+]C1)CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H21ClN3O4S/c1-28-22-11-10-15(12-23(22)32-24(28)29)33(30,31)27-14-19(16-6-2-4-8-20(16)25)18-13-26-21-9-5-3-7-17(18)21/h2-12,19,26H,13-14H2,1H3,(H,27,30,31)/t19-/m0/s1 |
| Total Energy | -2240.127084 |
| Entropy | 2.994231D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2240.12614 |
| Standard InChI Key | InChIKey=QOORJOVRZYBUQY-IBGZPJMESA-N |
| Final Isomeric SMILES | CN1[C]2[CH][CH][C]([CH][C]2OC1=O)[S]([O])(=O)NC[C@@H]([C]3[CH][CH][CH][CH][C]3Cl)C4=C5C=CC=C[C]5NC4 |
| SMILES | O=C1O[C]2[C]([CH][CH][C]([CH]2)[S@@]([O])(=O)NC[C@H](C2=[C]3[CH]=[CH][CH]=[CH][C]3[NH]C2)[C]2[CH][CH][CH][CH][C]2Cl)N1C |
| Gibbs energy | -2240.215413 |
| Thermal correction to Energy | 0.476529 |
| Thermal correction to Enthalpy | 0.477474 |
| Thermal correction to Gibbs energy | 0.388201 |
