| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](C2=C(N1)CCCC2=O)c3cc(sc3)Cn4cnc5c4cccc5)C(=O)Nc6ccccc6 |
| Molar mass | 494.17765 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79685 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.535164 |
| InChI | InChI=1/C29H26N4O2S/c1-18-26(29(35)32-20-8-3-2-4-9-20)27(28-23(31-18)11-7-13-25(28)34)19-14-21(36-16-19)15-33-17-30-22-10-5-6-12-24(22)33/h2-6,8-10,12,14,16-17,27,31H,7,11,13,15H2,1H3,(H,32,35)/t27-/m0/s1/f/h32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1877.838154 |
| Input SMILES | CC1=C(C(=O)Nc2ccccc2)[C@@H](C2=C(N1)CCCC2=O)c1csc(c1)Cn1cnc2c1cccc2 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C29H26N4O2S/c1-18-26(29(35)32-20-8-3-2-4-9-20)27(28-23(31-18)11-7-13-25(28)34)19-14-21(36-16-19)15-33-17-30-22-10-5-6-12-24(22)33/h2-6,8-10,12,14,16-17,27,31H,7,11,13,15H2,1H3,(H,32,35)/t27-/m0/s1 |
| Total Energy | -1877.809202 |
| Entropy | 3.238001D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1877.808257 |
| Standard InChI Key | InChIKey=ISJUWSJVBMGJHE-MHZLTWQESA-N |
| Final Isomeric SMILES | CC1=C([C@H](c2csc(Cn3cnc4ccccc34)c2)C5=C(CCCC5=O)N1)C(=O)Nc6ccccc6 |
| SMILES | CC1=C(C(=O)Nc2ccccc2)[C@@H](C2=C(N1)CCCC2=O)c1csc(c1)Cn1cnc2c1cccc2 |
| Gibbs energy | -1877.904798 |
| Thermal correction to Energy | 0.564116 |
| Thermal correction to Enthalpy | 0.56506 |
| Thermal correction to Gibbs energy | 0.468519 |
