| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCOc1ccc(cc1)NC(=O)C[C@@H]2C(=O)N(C(=S)N2NC(=O)c3ccc(cc3)Cl)CC |
| Molar mass | 530.17546 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75222 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.586462 |
| InChI | InChI=1/C26H31ClN4O4S/c1-3-5-6-7-16-35-21-14-12-20(13-15-21)28-23(32)17-22-25(34)30(4-2)26(36)31(22)29-24(33)18-8-10-19(27)11-9-18/h8-15,22H,3-7,16-17H2,1-2H3,(H,28,32)(H,29,33)/t22-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2376.332324 |
| Input SMILES | CCCCCCOc1ccc(cc1)NC(=O)C[C@H]1N(NC(=O)c2ccc(cc2)Cl)C(=S)N(C1=O)CC |
| Number of orbitals | 610 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C26H31ClN4O4S/c1-3-5-6-7-16-35-21-14-12-20(13-15-21)28-23(32)17-22-25(34)30(4-2)26(36)31(22)29-24(33)18-8-10-19(27)11-9-18/h8-15,22H,3-7,16-17H2,1-2H3,(H,28,32)(H,29,33)/t22-/m1/s1 |
| Total Energy | -2376.298039 |
| Entropy | 3.733222D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2376.297094 |
| Standard InChI Key | InChIKey=LWDIVUMQQXGKEV-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCCCCCOc1ccc(NC(=O)C[C@H]2N(NC(=O)c3ccc(Cl)cc3)C(=S)N(CC)C2=O)cc1 |
| SMILES | CCCCCCOc1ccc(cc1)NC(=O)C[C@H]1N(NC(=O)c2ccc(cc2)Cl)C(=S)N(C1=O)CC |
| Gibbs energy | -2376.4084 |
| Thermal correction to Energy | 0.620747 |
| Thermal correction to Enthalpy | 0.621692 |
| Thermal correction to Gibbs energy | 0.510386 |
