| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCc2c(sc3c2C(=N[C@@H](N3)c4ccc(cc4)OC(=O)c5ccc(cc5Cl)Cl)O)C1 |
| Molar mass | 502.07589 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07331 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.461282 |
| InChI | InChI=1/C24H22Cl2N3O3S/c1-2-29-10-9-17-19(12-29)33-23-20(17)22(30)27-21(28-23)13-3-6-15(7-4-13)32-24(31)16-8-5-14(25)11-18(16)26/h3-8,11,21,28-29H,2,9-10,12H2,1H3,(H,27,30)/t21-/m0/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2625.396896 |
| Input SMILES | CC[NH+]1CCc2c(C1)sc1c2C(=N[C@@H](N1)c1ccc(cc1)OC(=O)c1ccc(cc1Cl)Cl)O |
| Number of orbitals | 551 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H22Cl2N3O3S/c1-2-29-10-9-17-19(12-29)33-23-20(17)22(30)27-21(28-23)13-3-6-15(7-4-13)32-24(31)16-8-5-14(25)11-18(16)26/h3-8,11,21,28-29H,2,9-10,12H2,1H3,(H,27,30)/t21-/m0/s1 |
| Total Energy | -2625.368994 |
| Entropy | 3.162200D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2625.36805 |
| Standard InChI Key | InChIKey=YKVGUZGDCNMNHE-NRFANRHFSA-N |
| Final Isomeric SMILES | CC[NH]1CCC2=C(C1)S[C]3N[C@H](N=C(O)[C]23)[C]4[CH][CH][C]([CH][CH]4)OC(=O)[C]5[CH][CH][C](Cl)[CH][C]5Cl |
| SMILES | CC[NH]1CC[C]2=C(C1)S[C]1[C]2C(=N[C@@H](N1)[C]1[CH][CH][C]([CH][CH]1)OC(=O)[C]1[CH][CH][C]([CH][C]1Cl)Cl)O |
| Gibbs energy | -2625.462331 |
| Thermal correction to Energy | 0.489184 |
| Thermal correction to Enthalpy | 0.490128 |
| Thermal correction to Gibbs energy | 0.395847 |
