| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1n2c(nnc2SCC(=O)NN3C(=O)C4(CCC(CC4)C)NC3=O)C |
| Molar mass | 442.17871 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.89781 |
| Number of basis functions | 521 |
| Zero Point Vibrational Energy | 0.498138 |
| InChI | InChI=1/C21H26N6O3S/c1-13-8-10-21(11-9-13)18(29)27(19(30)22-21)25-17(28)12-31-20-24-23-15(3)26(20)16-7-5-4-6-14(16)2/h4-7,13H,8-12H2,1-3H3,(H,22,30)(H,25,28)/t13-,21+/f/h22,25H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1758.708493 |
| Input SMILES | CC1CCC2(CC1)NC(=O)N(C2=O)NC(=O)CSc1nnc(n1c1ccccc1C)C |
| Number of orbitals | 521 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C21H26N6O3S/c1-13-8-10-21(11-9-13)18(29)27(19(30)22-21)25-17(28)12-31-20-24-23-15(3)26(20)16-7-5-4-6-14(16)2/h4-7,13H,8-12H2,1-3H3,(H,22,30)(H,25,28)/t13-,21+ |
| Total Energy | -1758.68026 |
| Entropy | 3.113735D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1758.679315 |
| Standard InChI Key | InChIKey=BJIKBQYKNZFVJQ-IPVJXJPOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N2[C]([N]N=C2C)SCC(=O)NN3C(=O)N[C@]4(CC[C@@H](C)CC4)C3=O |
| SMILES | C[C@@H]1CC[C@@]2(CC1)NC(=O)N(C2=O)NC(=O)CS[C]1[N][N]=C(N1[C]1[CH][CH][CH][CH][C]1C)C |
| Gibbs energy | -1758.772151 |
| Thermal correction to Energy | 0.526371 |
| Thermal correction to Enthalpy | 0.527315 |
| Thermal correction to Gibbs energy | 0.43448 |
