| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccccc1)NC(=O)CSc2nnc(n2N)N/N=C/c3cccnc3 |
| Molar mass | 396.14808 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.57671 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.407586 |
| InChI | InChI=1/C18H20N8OS/c1-13(15-7-3-2-4-8-15)22-16(27)12-28-18-25-24-17(26(18)19)23-21-11-14-6-5-9-20-10-14/h2-11,13H,12,19H2,1H3,(H,22,27)(H,23,24)/b21-11+/t13-/m1/s1/f/h22-23H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1600.74038 |
| Input SMILES | O=C(N[C@@H](c1ccccc1)C)CSc1nnc(n1N)N/N=C/c1cccnc1 |
| Number of orbitals | 464 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C18H20N8OS/c1-13(15-7-3-2-4-8-15)22-16(27)12-28-18-25-24-17(26(18)19)23-21-11-14-6-5-9-20-10-14/h2-11,13H,12,19H2,1H3,(H,22,27)(H,23,24)/b21-11+/t13-/m1/s1 |
| Total Energy | -1600.715306 |
| Entropy | 2.953245D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1600.714362 |
| Standard InChI Key | InChIKey=WOVTVLAQUCWJMO-SRRANQMSSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)CSC1=N[N][C](N\N=C\[C]2[CH][CH][CH][N][CH]2)N1N)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C(N[C@@H]([C]1[CH][CH][CH][CH][CH]1)C)CSC1=N[N][C](N1N)N/N=C/[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -1600.802413 |
| Thermal correction to Energy | 0.43266 |
| Thermal correction to Enthalpy | 0.433604 |
| Thermal correction to Gibbs energy | 0.345553 |
