| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)NC(=O)CCCCSc1nc2c(c3ccccc3n2Cc4ccc(cc4)Br)nn1 |
| Molar mass | 525.11979 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15303 |
| Number of basis functions | 570 |
| Zero Point Vibrational Energy | 0.532336 |
| InChI | InChI=1/C25H28BrN5OS/c1-3-17(2)27-22(32)10-6-7-15-33-25-28-24-23(29-30-25)20-8-4-5-9-21(20)31(24)16-18-11-13-19(26)14-12-18/h4-5,8-9,11-14,17H,3,6-7,10,15-16H2,1-2H3,(H,27,32)/t17-/m1/s1/f/h27H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -4277.008099 |
| Input SMILES | CC[C@H](NC(=O)CCCCSc1nnc2c(n1)n(Cc1ccc(cc1)Br)c1c2cccc1)C |
| Number of orbitals | 570 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H28BrN5OS/c1-3-17(2)27-22(32)10-6-7-15-33-25-28-24-23(29-30-25)20-8-4-5-9-21(20)31(24)16-18-11-13-19(26)14-12-18/h4-5,8-9,11-14,17H,3,6-7,10,15-16H2,1-2H3,(H,27,32)/t17-/m1/s1 |
| Total Energy | -4276.977733 |
| Entropy | 3.439946D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4276.976788 |
| Standard InChI Key | InChIKey=GBFUURYINNLIFR-QGZVFWFLSA-N |
| Final Isomeric SMILES | CC[C@@H](C)NC(=O)CCCCS[C]1[N][N][C]2[C]3[CH][CH][CH][CH][C]3N(C[C]4[CH][CH][C](Br)[CH][CH]4)[C]2[N]1 |
| SMILES | CC[C@H](NC(=O)CCCCS[C]1[N][N][C]2[C]([N]1)N(C[C]1[CH][CH][C]([CH][CH]1)Br)[C]1[C]2[CH][CH][CH][CH]1)C |
| Gibbs energy | -4277.07935 |
| Thermal correction to Energy | 0.562702 |
| Thermal correction to Enthalpy | 0.563647 |
| Thermal correction to Gibbs energy | 0.461085 |
