| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(cn1)Cl)Sc2nnc(n2c3ccc(cc3)Cl)C[NH+]4CCCCC4 |
| Molar mass | 491.11876 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14677 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.493168 |
| InChI | InChI=1/C22H25Cl2N6OS/c1-15(21(31)26-19-10-7-17(24)13-25-19)32-22-28-27-20(14-29-11-3-2-4-12-29)30(22)18-8-5-16(23)6-9-18/h5-10,13,15,29H,2-4,11-12,14H2,1H3,(H,25,26,31)/t15-/m1/s1/f/h26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2565.001764 |
| Input SMILES | O=C([C@H](Sc1nnc(n1c1ccc(cc1)Cl)C[NH+]1CCCCC1)C)Nc1ccc(cn1)Cl |
| Number of orbitals | 542 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H25Cl2N6OS/c1-15(21(31)26-19-10-7-17(24)13-25-19)32-22-28-27-20(14-29-11-3-2-4-12-29)30(22)18-8-5-16(23)6-9-18/h5-10,13,15,29H,2-4,11-12,14H2,1H3,(H,25,26,31)/t15-/m1/s1 |
| Total Energy | -2564.973678 |
| Entropy | 3.196579D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2564.972733 |
| Standard InChI Key | InChIKey=CFLLMFOJADIYCU-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C@@H](S[C]1[N][N][C](C[NH]2CCCCC2)N1[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)N[C]4[CH][CH][C](Cl)[CH][N]4 |
| SMILES | O=C([C@H](S[C]1[N][N][C]([N@@]1[C]1[CH][CH][C]([CH][CH]1)Cl)C[NH]1CCCCC1)C)N[C]1[CH][CH][C]([CH][N]1)Cl |
| Gibbs energy | -2565.068039 |
| Thermal correction to Energy | 0.521255 |
| Thermal correction to Enthalpy | 0.522199 |
| Thermal correction to Gibbs energy | 0.426893 |
