| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(=O)Nc1cccc(c1)[C@H]2NN[C@@H](N2C)SCC3[NH+]=c4ccccc4=[NH+]3 |
| Molar mass | 398.18888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.49721 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.48912 |
| InChI | InChI=1/C20H26N6OS/c1-3-18(27)21-14-8-6-7-13(11-14)19-24-25-20(26(19)2)28-12-17-22-15-9-4-5-10-16(15)23-17/h4-11,17,19-20,22,24-26H,3,12H2,1-2H3,(H,21,27)/t17-,19-,20-/m0/s1/f/h21H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1570.523823 |
| Input SMILES | CCC(=O)Nc1cccc(c1)[C@H]1NN[C@@H](N1C)SCC1[NH+]=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 476 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C20H26N6OS/c1-3-18(27)21-14-8-6-7-13(11-14)19-24-25-20(26(19)2)28-12-17-22-15-9-4-5-10-16(15)23-17/h4-11,17,19-20,22,24-26H,3,12H2,1-2H3,(H,21,27)/t17-,19-,20-/m0/s1 |
| Total Energy | -1570.499161 |
| Entropy | 2.893678D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1570.498217 |
| Standard InChI Key | InChIKey=PEKQDNNHDUEXJH-IHPCNDPISA-N |
| Final Isomeric SMILES | CCC(=O)N[C]1[CH][CH][CH][C]([CH]1)[C@H]2NN[C@H](SC[C@H]3N[C]4C=CC=CC4=N3)[NH]2C |
| SMILES | CCC(=O)N[C]1[CH][CH][CH][C]([CH]1)[C@H]1NN[C@@H]([NH]1C)SC[C@@H]1N=C2[C]([NH]1)[CH]=CC=C2 |
| Gibbs energy | -1570.584492 |
| Thermal correction to Energy | 0.513781 |
| Thermal correction to Enthalpy | 0.514726 |
| Thermal correction to Gibbs energy | 0.428451 |
