| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)c1ccc(cc1)NC(=O)CSc2nnc(n2N)N/N=C/c3cnn(c3)CC=C |
| Molar mass | 453.20593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4491 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.515327 |
| InChI | InChI=1/C21H27N9OS/c1-4-10-29-13-16(12-24-29)11-23-26-20-27-28-21(30(20)22)32-14-19(31)25-18-8-6-17(7-9-18)15(3)5-2/h4,6-9,11-13,15H,1,5,10,14,22H2,2-3H3,(H,25,31)(H,26,27)/b23-11+/t15-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1772.712349 |
| Input SMILES | C=CCn1ncc(c1)/C=N/Nc1nnc(n1N)SCC(=O)Nc1ccc(cc1)[C@@H](CC)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C21H27N9OS/c1-4-10-29-13-16(12-24-29)11-23-26-20-27-28-21(30(20)22)32-14-19(31)25-18-8-6-17(7-9-18)15(3)5-2/h4,6-9,11-13,15H,1,5,10,14,22H2,2-3H3,(H,25,31)(H,26,27)/b23-11+/t15-/m1/s1 |
| Total Energy | -1772.681432 |
| Entropy | 3.453228D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1772.680488 |
| Standard InChI Key | InChIKey=ZRMRVMHMHQUGDI-QHBIDGPYSA-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)CC=C)N2N |
| SMILES | C=CC[N]1[N][CH][C]([CH]1)/C=N/N[C]1[N]N=C(N1N)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)[C@@H](CC)C |
| Gibbs energy | -1772.783446 |
| Thermal correction to Energy | 0.546243 |
| Thermal correction to Enthalpy | 0.547188 |
| Thermal correction to Gibbs energy | 0.444229 |
