| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)NC1(CCCCC1)C#N)S[C@@H]2NN=C(N2C3CC3)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 437.21236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.00689 |
| Number of basis functions | 527 |
| Zero Point Vibrational Energy | 0.540519 |
| InChI | InChI=1/C23H29N6OS/c1-15(21(30)26-23(14-24)11-5-2-6-12-23)31-22-28-27-20(29(22)16-9-10-16)18-13-25-19-8-4-3-7-17(18)19/h3-4,7-8,15-16,22,25,28H,2,5-6,9-13H2,1H3,(H,26,30)/t15-,22-/m1/s1/f/h26H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1686.127343 |
| Input SMILES | N#CC1(CCCCC1)NC(=O)[C@H](S[C@@H]1NN=C(N1C1CC1)C1=c2ccccc2=[NH+]C1)C |
| Number of orbitals | 527 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C23H29N6OS/c1-15(21(30)26-23(14-24)11-5-2-6-12-23)31-22-28-27-20(29(22)16-9-10-16)18-13-25-19-8-4-3-7-17(18)19/h3-4,7-8,15-16,22,25,28H,2,5-6,9-13H2,1H3,(H,26,30)/t15-,22-/m1/s1 |
| Total Energy | -1686.099951 |
| Entropy | 2.942445D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1686.099007 |
| Standard InChI Key | InChIKey=GSZUIXJIXLSMJA-IVZQSRNASA-N |
| Final Isomeric SMILES | C[C@@H](S[C@@H]1NN=C(N1C2CC2)C3=C4C=CC=C[C]4NC3)C(=O)NC5(CCCCC5)C#N |
| SMILES | N#CC1(CCCCC1)NC(=O)[C@H](S[C@@H]1NN=C(N1C1CC1)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)C |
| Gibbs energy | -1686.186736 |
| Thermal correction to Energy | 0.567911 |
| Thermal correction to Enthalpy | 0.568855 |
| Thermal correction to Gibbs energy | 0.481126 |
