| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](C(=O)C2=c3ccccc3=[NH+]C2)Sc4n[nH]c(=O)n4C5CC5 |
| Molar mass | 391.12287 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.05586 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.397887 |
| InChI | InChI=1/C21H19N4O2S/c26-18(16-12-22-17-9-5-4-8-15(16)17)19(13-6-2-1-3-7-13)28-21-24-23-20(27)25(21)14-10-11-14/h1-9,14,19,22H,10-12H2,(H,23,27)/t19-/m0/s1/f/h23H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1570.669038 |
| Input SMILES | O=C(C1=c2ccccc2=[NH+]C1)[C@H](c1ccccc1)Sc1n[nH]c(=O)n1C1CC1 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C21H19N4O2S/c26-18(16-12-22-17-9-5-4-8-15(16)17)19(13-6-2-1-3-7-13)28-21-24-23-20(27)25(21)14-10-11-14/h1-9,14,19,22H,10-12H2,(H,23,27)/t19-/m0/s1 |
| Total Energy | -1570.646162 |
| Entropy | 2.694114D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1570.645217 |
| Standard InChI Key | InChIKey=RJCIGJMCHMHRGY-IBGZPJMESA-N |
| Final Isomeric SMILES | O=C1NN=C(S[C@@H]([C]2[CH][CH][CH][CH][CH]2)C(=O)C3=C4C=CC=C[C]4NC3)N1C5CC5 |
| SMILES | O=C(C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C@H]([C]1[CH][CH][CH][CH][CH]1)Sc1n[nH]c(=O)n1C1CC1 |
| Gibbs energy | -1570.725542 |
| Thermal correction to Energy | 0.420763 |
| Thermal correction to Enthalpy | 0.421707 |
| Thermal correction to Gibbs energy | 0.341383 |
