| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)N(c2nc(cs2)/C=C\3/C[C@@H](Cc4c3nc5ccccc5c4C(=O)[O-])C)C(=O)C |
| Molar mass | 496.16949 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.04963 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.526296 |
| InChI | InChI=1/C29H26N3O3S/c1-16-11-20(27-24(12-16)26(28(34)35)23-7-5-6-8-25(23)31-27)14-21-15-36-29(30-21)32(19(4)33)22-10-9-17(2)18(3)13-22/h5-10,13-16H,11-12H2,1-4H3/b20-14-/t16-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1898.308605 |
| Input SMILES | C[C@H]1C/C(=C/c2csc(n2)N(c2ccc(c(c2)C)C)C(=O)C)/c2c(C1)c(C(=O)[O-])c1c(n2)cccc1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H26N3O3S/c1-16-11-20(27-24(12-16)26(28(34)35)23-7-5-6-8-25(23)31-27)14-21-15-36-29(30-21)32(19(4)33)22-10-9-17(2)18(3)13-22/h5-10,13-16H,11-12H2,1-4H3/b20-14-/t16-/m0/s1 |
| Total Energy | -1898.278416 |
| Entropy | 3.132618D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1898.277471 |
| Standard InChI Key | InChIKey=JBSGNWSERMPBBB-IEOAWGNMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)N(C(C)=O)c2scc(/C=C3/C[C@H](C)C[C]4[C]3[N][C]5C=CC=C[C]5[C]4C([O])=O)n2 |
| SMILES | C[C@H]1C/C(=C/[C]2=CSC(=[N]2)N([C]2[CH][CH][C]([C]([CH]2)C)C)C(=O)C)/[C]2[C]([C]([C]3[C]([N]2)[CH]=[CH][CH]=[CH]3)[C]([O])=O)C1 |
| Gibbs energy | -1898.37087 |
| Thermal correction to Energy | 0.556486 |
| Thermal correction to Enthalpy | 0.55743 |
| Thermal correction to Gibbs energy | 0.464031 |
