| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2nnc(o2)CCCC(=O)NCc3[nH]nc(n3)c4cccs4 |
| Molar mass | 394.1212 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11114 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.385083 |
| InChI | InChI=1/C19H18N6O2S/c26-16(20-12-15-21-18(24-22-15)14-8-5-11-28-14)9-4-10-17-23-25-19(27-17)13-6-2-1-3-7-13/h1-3,5-8,11H,4,9-10,12H2,(H,20,26)(H,21,22,24)/f/h20,22H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1603.519765 |
| Input SMILES | O=C(NCc1[nH]nc(n1)c1cccs1)CCCc1nnc(o1)c1ccccc1 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C19H18N6O2S/c26-16(20-12-15-21-18(24-22-15)14-8-5-11-28-14)9-4-10-17-23-25-19(27-17)13-6-2-1-3-7-13/h1-3,5-8,11H,4,9-10,12H2,(H,20,26)(H,21,22,24) |
| Total Energy | -1603.496373 |
| Entropy | 2.900184D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1603.495429 |
| Standard InChI Key | InChIKey=DFAISPUTENFISV-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CCCc1oc(nn1)[C]2[CH][CH][CH][CH][CH]2)NC[C]3[N][C]([N]N3)c4sccc4 |
| SMILES | O=C(NC[C]1[NH][N][C]([N]1)C1=[CH][CH]=[CH]S1)CCCc1nnc(o1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1603.581898 |
| Thermal correction to Energy | 0.408475 |
| Thermal correction to Enthalpy | 0.40942 |
| Thermal correction to Gibbs energy | 0.32295 |
