| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](n2c(=O)/c(=C\C3=c4ccccc4=[NH+]C3)/sc2=N1)c5c6ccccc6ccc5OC)C(=O)C |
| Molar mass | 494.15384 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.31136 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.507261 |
| InChI | InChI=1/C29H31N3O3S/c1-16-25(17(2)33)27(26-21-10-5-4-8-18(21)12-13-23(26)35-3)32-28(34)24(36-29(32)31-16)14-19-15-30-22-11-7-6-9-20(19)22/h4-14,18-23,26-27,30H,15H2,1-3H3/b24-14+/t18-,19+,20+,21-,22+,23+,26+,27+/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1896.872307 |
| Input SMILES | COc1ccc2c(c1[C@@H]1C(=C(C)N=c3n1c(=O)/c(=C\C1=c4ccccc4=[NH+]C1)/s3)C(=O)C)cccc2 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C29H31N3O3S/c1-16-25(17(2)33)27(26-21-10-5-4-8-18(21)12-13-23(26)35-3)32-28(34)24(36-29(32)31-16)14-19-15-30-22-11-7-6-9-20(19)22/h4-14,18-23,26-27,30H,15H2,1-3H3/b24-14+/t18-,19+,20+,21-,22+,23+,26+,27+/m1/s1 |
| Total Energy | -1896.842976 |
| Entropy | 3.096830D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1896.842032 |
| Standard InChI Key | InChIKey=IEVSDHSQGVUOFF-HZERLNINSA-N |
| Final Isomeric SMILES | CO[C@H]1C=C[C@H]2C=CC=C[C@H]2[C@@H]1[C@H]3N4C(=O)\C(SC4=NC(=C3C(C)=O)C)=C/[C@H]5CN[C@H]6C=CC=C[C@@H]56 |
| SMILES | CO[C@H]1C=C[C@@H]2[C@H]([C@@H]1[C@@H]1C(=C(C)N=c3n1c(=O)/c(=C\[C@H]1CN[C@@H]4[C@H]1C=CC=C4)/s3)C(=O)C)C=CC=C2 |
| Gibbs energy | -1896.934364 |
| Thermal correction to Energy | 0.536593 |
| Thermal correction to Enthalpy | 0.537537 |
| Thermal correction to Gibbs energy | 0.445205 |
