| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)CN3C(=O)[C@H](SC3=O)CC(=O)Nc4ccc(cc4)F |
| Molar mass | 511.13257 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.91386 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.476901 |
| InChI | InChI=1/C24H22FN5O5S/c1-14-21(23(34)30(28(14)2)17-6-4-3-5-7-17)27-20(32)13-29-22(33)18(36-24(29)35)12-19(31)26-16-10-8-15(25)9-11-16/h3-11,18H,12-13H2,1-2H3,(H,26,31)(H,27,32)/t18-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2064.738208 |
| Input SMILES | O=C(Nc1c(=O)n(n(c1C)C)c1ccccc1)CN1C(=O)S[C@@H](C1=O)CC(=O)Nc1ccc(cc1)F |
| Number of orbitals | 588 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C24H22FN5O5S/c1-14-21(23(34)30(28(14)2)17-6-4-3-5-7-17)27-20(32)13-29-22(33)18(36-24(29)35)12-19(31)26-16-10-8-15(25)9-11-16/h3-11,18H,12-13H2,1-2H3,(H,26,31)(H,27,32)/t18-/m1/s1 |
| Total Energy | -2064.707107 |
| Entropy | 3.457622D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2064.706163 |
| Standard InChI Key | InChIKey=NYPOAKIHBGZXRC-GOSISDBHSA-N |
| Final Isomeric SMILES | CN1N(C(=O)C(=C1C)NC(=O)CN2C(=O)S[C@H](CC(=O)Nc3ccc(F)cc3)C2=O)c4ccccc4 |
| SMILES | O=C(Nc1c(=O)n(n(c1C)C)c1ccccc1)CN1C(=O)S[C@@H](C1=O)CC(=O)Nc1ccc(cc1)F |
| Gibbs energy | -2064.809252 |
| Thermal correction to Energy | 0.508003 |
| Thermal correction to Enthalpy | 0.508947 |
| Thermal correction to Gibbs energy | 0.405858 |
