| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(CC([NH2+]1)(C)C)NC(=O)CSc2nnc(n2c3ccccc3)Cn4c5ccccc5nn4)C |
| Molar mass | 505.2498 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48337 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.62136 |
| InChI | InChI=1/C26H37N8OS/c1-25(2)14-18(15-26(3,4)31-25)27-23(35)17-36-24-30-29-22(34(24)19-10-6-5-7-11-19)16-33-21-13-9-8-12-20(21)28-32-33/h5-13,18,24,28,30,32H,14-17,31H2,1-4H3,(H,27,35)/t24-/m0/s1/f/h27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1910.900888 |
| Input SMILES | O=C(NC1CC(C)(C)[NH2+]C(C1)(C)C)CSc1nnc(n1c1ccccc1)Cn1nnc2c1cccc2 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C26H37N8OS/c1-25(2)14-18(15-26(3,4)31-25)27-23(35)17-36-24-30-29-22(34(24)19-10-6-5-7-11-19)16-33-21-13-9-8-12-20(21)28-32-33/h5-13,18,24,28,30,32H,14-17,31H2,1-4H3,(H,27,35)/t24-/m0/s1 |
| Total Energy | -1910.869202 |
| Entropy | 3.422606D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1910.868258 |
| Standard InChI Key | InChIKey=KAPZLTXHWMGHNJ-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC1(C)CC(CC(C)(C)[NH2]1)NC(=O)CS[C@H]2NN=C(CN3NNc4ccccc34)N2c5ccccc5 |
| SMILES | O=C(NC1CC(C)(C)[NH2]C(C1)(C)C)CS[C@H]1NN=C(N1c1ccccc1)CN1NNc2c1cccc2 |
| Gibbs energy | -1910.970303 |
| Thermal correction to Energy | 0.653045 |
| Thermal correction to Enthalpy | 0.65399 |
| Thermal correction to Gibbs energy | 0.551945 |
