| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)CNC(=O)[C@@H]2CCCN(C2)C(=O)Nc3ccc(s3)S(=O)(=O)N4CCCCCC4 |
| Molar mass | 494.16576 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.49046 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.560394 |
| InChI | InChI=1/C22H30N4O5S2/c27-21(23-15-18-8-6-14-31-18)17-7-5-11-25(16-17)22(28)24-19-9-10-20(32-19)33(29,30)26-12-3-1-2-4-13-26/h6,8-10,14,17H,1-5,7,11-13,15-16H2,(H,23,27)(H,24,28)/t17-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2237.062698 |
| Input SMILES | O=C([C@@H]1CCCN(C1)C(=O)Nc1ccc(s1)S(=O)(=O)N1CCCCCC1)NCc1ccco1 |
| Number of orbitals | 563 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C22H30N4O5S2/c27-21(23-15-18-8-6-14-31-18)17-7-5-11-25(16-17)22(28)24-19-9-10-20(32-19)33(29,30)26-12-3-1-2-4-13-26/h6,8-10,14,17H,1-5,7,11-13,15-16H2,(H,23,27)(H,24,28)/t17-/m1/s1 |
| Total Energy | -2237.032888 |
| Entropy | 3.388764D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2237.031944 |
| Standard InChI Key | InChIKey=KYPQQAJUJYCCIQ-QGZVFWFLSA-N |
| Final Isomeric SMILES | O=C(NCc1occc1)[C@@H]2CCCN(C2)C(=O)Nc3sc(cc3)[S](=O)(=O)N4CCCCCC4 |
| SMILES | O=C([C@@H]1CCCN(C1)C(=O)N[C]1=[CH][CH]=C(S1)S(=O)(=O)N1CCCCCC1)NCC1=[CH][CH]=CO1 |
| Gibbs energy | -2237.13298 |
| Thermal correction to Energy | 0.590204 |
| Thermal correction to Enthalpy | 0.591148 |
| Thermal correction to Gibbs energy | 0.490113 |
