| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCSc1nnc(s1)NC(=O)CSc2nc([nH]n2)N/N=C/c3cc(ccc3O)[N+](=O)[O-] |
| Molar mass | 509.07222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.46677 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.412156 |
| InChI | InChI=1/C17H19N9O4S3/c1-2-3-6-31-17-25-24-16(33-17)19-13(28)9-32-15-20-14(22-23-15)21-18-8-10-7-11(26(29)30)4-5-12(10)27/h4-5,7-8,27H,2-3,6,9H2,1H3,(H,19,24,28)(H2,20,21,22,23)/b18-8+/f/h19,21-22H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2636.241464 |
| Input SMILES | CCCCSc1nnc(s1)NC(=O)CSc1n[nH]c(n1)N/N=C/c1cc(ccc1O)[N+](=O)[O-] |
| Number of orbitals | 545 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C17H19N9O4S3/c1-2-3-6-31-17-25-24-16(33-17)19-13(28)9-32-15-20-14(22-23-15)21-18-8-10-7-11(26(29)30)4-5-12(10)27/h4-5,7-8,27H,2-3,6,9H2,1H3,(H,19,24,28)(H2,20,21,22,23)/b18-8+ |
| Total Energy | -2636.210413 |
| Entropy | 3.465537D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2636.209469 |
| Standard InChI Key | InChIKey=ISLUYNQLQHKWOJ-QGMBQPNBSA-N |
| Final Isomeric SMILES | CCCCSc1sc(NC(=O)CS[C]2[N]N[C]([N]2)N\N=C\[C]3[CH][C]([CH][CH][C]3O)N([O])[O])nn1 |
| SMILES | CCCCSc1nnc(s1)NC(=O)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][C]([CH][CH][C]1O)[N]([O])[O] |
| Gibbs energy | -2636.312794 |
| Thermal correction to Energy | 0.443207 |
| Thermal correction to Enthalpy | 0.444151 |
| Thermal correction to Gibbs energy | 0.340826 |
