| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@@H]2C(=O)N(C3([NH2+]2)CCN(CC3)S(=O)(=O)c4ccc(cc4)F)CCc5ccccn5 |
| Molar mass | 509.20227 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.04148 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.586402 |
| InChI | InChI=1/C27H31FN4O3S/c28-22-9-11-24(12-10-22)36(34,35)31-18-14-27(15-19-31)30-25(20-21-6-2-1-3-7-21)26(33)32(27)17-13-23-8-4-5-16-29-23/h1-12,16,25H,13-15,17-20,30H2,(H,34,35)/t25-/m1/s1/f/h34H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1978.406658 |
| Input SMILES | Fc1ccc(cc1)S(=O)(=O)N1CCC2(CC1)[NH2+][C@@H](C(=O)N2CCc1ccccn1)Cc1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H31FN4O3S/c28-22-9-11-24(12-10-22)36(34,35)31-18-14-27(15-19-31)30-25(20-21-6-2-1-3-7-21)26(33)32(27)17-13-23-8-4-5-16-29-23/h1-12,16,25H,13-15,17-20,30H2,(H,34,35)/t25-/m1/s1 |
| Total Energy | -1978.377466 |
| Entropy | 3.236559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1978.376522 |
| Standard InChI Key | InChIKey=BWMPYRZFISYPFK-RUZDIDTESA-N |
| Final Isomeric SMILES | O[S](=O)(N1CCC2(CC1)[NH2][C@H](Cc3ccccc3)C(=O)N2CCc4ccccn4)c5ccc(F)cc5 |
| SMILES | Fc1ccc(cc1)[S@@](=O)(N1CC[C@]2(CC1)[NH2][C@@H](C(=O)N2CCc1ccccn1)Cc1ccccc1)O |
| Gibbs energy | -1978.47302 |
| Thermal correction to Energy | 0.615594 |
| Thermal correction to Enthalpy | 0.616538 |
| Thermal correction to Gibbs energy | 0.52004 |
