| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(CC([NH2+]1)(C)C)NC(=O)CSc2nnc(n2N)c3ccc(cc3)Cl)C |
| Molar mass | 423.17338 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23031 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.506136 |
| InChI | InChI=1/C19H28ClN6OS/c1-18(2)9-14(10-19(3,4)25-18)22-15(27)11-28-17-24-23-16(26(17)21)12-5-7-13(20)8-6-12/h5-8,14H,9-11,21,25H2,1-4H3,(H,22,27)/f/h22H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1993.612288 |
| Input SMILES | O=C(NC1CC(C)(C)[NH2+]C(C1)(C)C)CSc1nnc(n1N)c1ccc(cc1)Cl |
| Number of orbitals | 484 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C19H28ClN6OS/c1-18(2)9-14(10-19(3,4)25-18)22-15(27)11-28-17-24-23-16(26(17)21)12-5-7-13(20)8-6-12/h5-8,14H,9-11,21,25H2,1-4H3,(H,22,27) |
| Total Energy | -1993.585305 |
| Entropy | 2.989904D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1993.58436 |
| Standard InChI Key | InChIKey=CNCSUTUKJZTEAL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1(C)CC(CC(C)(C)[NH2]1)NC(=O)CS[C]2[N][N][C]([C]3[CH][CH][C](Cl)[CH][CH]3)N2N |
| SMILES | NN1[C]([N][N][C]1[C]1[CH][CH][C]([CH][CH]1)Cl)SCC(=O)NC1CC(C)(C)[NH2]C(C1)(C)C |
| Gibbs energy | -1993.673504 |
| Thermal correction to Energy | 0.533119 |
| Thermal correction to Enthalpy | 0.534063 |
| Thermal correction to Gibbs energy | 0.444919 |
