| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)c1ccc(cc1)NC(=O)CSc2nnc(n2N)N/N=C/c3cnn(c3)C(C)C |
| Molar mass | 455.22158 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.49753 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.539835 |
| InChI | InChI=1/C21H29N9OS/c1-5-15(4)17-6-8-18(9-7-17)25-19(31)13-32-21-28-27-20(30(21)22)26-23-10-16-11-24-29(12-16)14(2)3/h6-12,14-15H,5,13,22H2,1-4H3,(H,25,31)(H,26,27)/b23-10+/t15-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1773.883763 |
| Input SMILES | CC[C@H](c1ccc(cc1)NC(=O)CSc1nnc(n1N)N/N=C/c1cnn(c1)C(C)C)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C21H29N9OS/c1-5-15(4)17-6-8-18(9-7-17)25-19(31)13-32-21-28-27-20(30(21)22)26-23-10-16-11-24-29(12-16)14(2)3/h6-12,14-15H,5,13,22H2,1-4H3,(H,25,31)(H,26,27)/b23-10+/t15-/m1/s1 |
| Total Energy | -1773.852361 |
| Entropy | 3.475164D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1773.851417 |
| Standard InChI Key | InChIKey=CZIKBRJBHWCRBE-GQLBNTDBSA-N |
| Final Isomeric SMILES | CC[C@@H](C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CSC2=N[N][C](N\N=C\[C]3[CH][N]N([CH]3)C(C)C)N2N |
| SMILES | CC[C@H]([C]1[CH][CH][C]([CH][CH]1)NC(=O)CSC1=N[N][C](N1N)N/N=C/[C]1[CH][N][N]([CH]1)C(C)C)C |
| Gibbs energy | -1773.955029 |
| Thermal correction to Energy | 0.571237 |
| Thermal correction to Enthalpy | 0.572181 |
| Thermal correction to Gibbs energy | 0.468568 |
