| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)N(CC(=O)N[C@@H](c2ccccc2)c3cccc(c3)C)S(=O)(=O)c4ccccc4 |
| Molar mass | 498.19771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22025 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.578272 |
| InChI | InChI=1/C28H32N2O5S/c1-14(2)18-9-11-19(12-10-18)22-21(23(31)20-13-15(3)7-8-16(20)4)24(32)26(33)30(22)28-29-17(5)25(36-28)27(34)35-6/h7-14,17,21-22,25,28-29H,1-6H3/t17-,21+,22-,25-,28-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1883.893898 |
| Input SMILES | CCc1ccc(cc1)N(S(=O)(=O)c1ccccc1)CC(=O)N[C@H](c1cccc(c1)C)c1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H32N2O5S/c1-14(2)18-9-11-19(12-10-18)22-21(23(31)20-13-15(3)7-8-16(20)4)24(32)26(33)30(22)28-29-17(5)25(36-28)27(34)35-6/h7-14,17,21-22,25,28-29H,1-6H3/t17-,21+,22-,25-,28-/m0/s1 |
| Total Energy | -1883.862506 |
| Entropy | 3.491196D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1883.861562 |
| Standard InChI Key | InChIKey=WZLQJGARIWWCCF-SCINRJAWSA-N |
| Final Isomeric SMILES | CCc1ccc(cc1)N(CC(=O)N[C@@H](c2ccccc2)c3cccc(C)c3)[S](O)(=O)c4ccccc4 |
| SMILES | CCc1ccc(cc1)N([S@@](=O)(c1ccccc1)O)CC(=O)N[C@H](c1cccc(c1)C)c1ccccc1 |
| Gibbs energy | -1883.965652 |
| Thermal correction to Energy | 0.609663 |
| Thermal correction to Enthalpy | 0.610607 |
| Thermal correction to Gibbs energy | 0.506518 |
