| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)[C@H]1C(=O)N(C2([NH2+]1)CCN(CC2)S(=O)(=O)c3cccc(c3Cl)Cl)Cc4ccccc4 |
| Molar mass | 510.13849 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61373 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.559957 |
| InChI | InChI=1/C24H30Cl2N3O3S/c1-3-17(2)22-23(30)29(16-18-8-5-4-6-9-18)24(27-22)12-14-28(15-13-24)33(31,32)20-11-7-10-19(25)21(20)26/h4-11,17,22H,3,12-16,27H2,1-2H3/t17-,22-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2629.875496 |
| Input SMILES | CC[C@@H]([C@@H]1[NH2+]C2(N(C1=O)Cc1ccccc1)CCN(CC2)S(=O)(=O)c1cccc(c1Cl)Cl)C |
| Number of orbitals | 567 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H30Cl2N3O3S/c1-3-17(2)22-23(30)29(16-18-8-5-4-6-9-18)24(27-22)12-14-28(15-13-24)33(31,32)20-11-7-10-19(25)21(20)26/h4-11,17,22H,3,12-16,27H2,1-2H3/t17-,22-/m0/s1 |
| Total Energy | -2629.846266 |
| Entropy | 3.143518D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2629.845322 |
| Standard InChI Key | InChIKey=UDXHEZPPSNIPHR-JTSKRJEESA-N |
| Final Isomeric SMILES | CC[C@H](C)[C@@H]1[NH2]C2(CCN(CC2)[S]([O])(=O)[C]3[CH][CH][CH][C](Cl)[C]3Cl)N(C[C]4[CH][CH][CH][CH][CH]4)C1=O |
| SMILES | CC[C@@H]([C@@H]1[NH2][C@]2(N(C1=O)C[C]1[CH][CH][CH][CH][CH]1)CCN(CC2)[S@@]([O])(=O)[C]1[CH][CH][CH][C]([C]1[Cl])Cl)C |
| Gibbs energy | -2629.939046 |
| Thermal correction to Energy | 0.589187 |
| Thermal correction to Enthalpy | 0.590131 |
| Thermal correction to Gibbs energy | 0.496407 |
