| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1ccc(cc1)c2ccc(o2)[C@@H]3c4c(n[nH]c4NC5=C3C(=O)CC(C5)(C)C)C |
| Molar mass | 508.21443 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94214 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.60184 |
| InChI | InChI=1/C26H31ClN6O2S/c1-3-13-33-24(16-28-22-10-6-8-18-7-4-5-9-21(18)22)30-32-26(33)36-17(2)25(35)31-29-15-19-14-20(27)11-12-23(19)34/h3-9,11-12,14-15,17-18,21-22,26,28,32,34H,1,10,13,16H2,2H3,(H,31,35)/b29-15+/t17-,18-,21-,22+,26+/m0/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1955.13137 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(cc1)c1ccc(o1)[C@H]1C2=C(Nc3c1c(C)n[nH]3)CC(CC2=O)(C)C)CC |
| Number of orbitals | 608 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C26H31ClN6O2S/c1-3-13-33-24(16-28-22-10-6-8-18-7-4-5-9-21(18)22)30-32-26(33)36-17(2)25(35)31-29-15-19-14-20(27)11-12-23(19)34/h3-9,11-12,14-15,17-18,21-22,26,28,32,34H,1,10,13,16H2,2H3,(H,31,35)/b29-15+/t17-,18-,21-,22+,26+/m0/s1 |
| Total Energy | -1955.098757 |
| Entropy | 3.425390D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1955.097813 |
| Standard InChI Key | InChIKey=NFOASXRVJUUJFL-VJZXNWJLSA-N |
| Final Isomeric SMILES | CCN(CC)[S](O)(=O)c1ccc(cc1)c2oc(cc2)[C@@H]3[C@@H]4[C@@H](C)NN[C@H]4NC5=C3C(=O)CC(C)(C)C5 |
| SMILES | CCN([S@@](=O)(c1ccc(cc1)c1ccc(o1)[C@@H]1[C@@H]2[C@@H](C)NN[C@H]2NC2=C1C(=O)CC(C2)(C)C)O)CC |
| Gibbs energy | -1955.199941 |
| Thermal correction to Energy | 0.634453 |
| Thermal correction to Enthalpy | 0.635397 |
| Thermal correction to Gibbs energy | 0.533269 |
