| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)NC(=S)/N=C(\NCCCOC)/Nc2nc(cc(n2)C)C)C |
| Molar mass | 400.20453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58977 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.501949 |
| InChI | InChI=1/C20H29N6OS/c1-13-9-14(2)11-17(10-13)24-20(28)26-18(21-7-6-8-27-5)25-19-22-15(3)12-16(4)23-19/h9-12H,6-8H2,1-5H3,(H4,21,22,23,24,25,26,28)/f/h21,24-25,28H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1572.260647 |
| Input SMILES | COCCCN/C(=N\C(=S)Nc1cc(C)cc(c1)C)/Nc1nc(C)cc(n1)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C20H29N6OS/c1-13-9-14(2)11-17(10-13)24-20(28)26-18(21-7-6-8-27-5)25-19-22-15(3)12-16(4)23-19/h9-12H,6-8H2,1-5H3,(H4,21,22,23,24,25,26,28) |
| Total Energy | -1572.23142 |
| Entropy | 3.238169D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1572.230476 |
| Standard InChI Key | InChIKey=AAIQJLZCFNGQDD-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCCN[C]([N][C](S)N[C]1[CH][C](C)[CH][C](C)[CH]1)N[C]2[N][C](C)[CH][C](C)[N]2 |
| SMILES | COCCC[NH][C]([N][C]([NH][C]1[CH][C]([CH][C]([CH]1)C)C)S)N[C]1[N][C]([CH][C]([N]1)C)C |
| Gibbs energy | -1572.327022 |
| Thermal correction to Energy | 0.531176 |
| Thermal correction to Enthalpy | 0.53212 |
| Thermal correction to Gibbs energy | 0.435574 |
