| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)n1cc(cn1)/C=N/Nc2[nH]nc(n2)SCCC(=O)NCc3ccc4c(c3)OCO4 |
| Molar mass | 456.16921 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64094 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.479438 |
| InChI | InChI=1/C20H24N8O3S/c1-13(2)28-11-15(10-23-28)9-22-25-19-24-20(27-26-19)32-6-5-18(29)21-8-14-3-4-16-17(7-14)31-12-30-16/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3,(H,21,29)(H2,24,25,26,27)/b22-9+/f/h21,25-26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1828.46613 |
| Input SMILES | O=C(NCc1ccc2c(c1)OCO2)CCSc1n[nH]c(n1)N/N=C/c1cnn(c1)C(C)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C20H24N8O3S/c1-13(2)28-11-15(10-23-28)9-22-25-19-24-20(27-26-19)32-6-5-18(29)21-8-14-3-4-16-17(7-14)31-12-30-16/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3,(H,21,29)(H2,24,25,26,27)/b22-9+ |
| Total Energy | -1828.436519 |
| Entropy | 3.433037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1828.435574 |
| Standard InChI Key | InChIKey=HLEYJIFXFWVGJA-LSFURLLWSA-N |
| Final Isomeric SMILES | CC(C)N1[CH][C]([CH][N]1)/C=N/N[C]2[N][C]([N]N2)SCCC(=O)NC[C]3[CH][CH][C]4OCO[C]4[CH]3 |
| SMILES | O=C(NC[C]1[CH][CH][C]2[C]([CH]1)OCO2)CCS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][N][N]([CH]1)C(C)C |
| Gibbs energy | -1828.53793 |
| Thermal correction to Energy | 0.509049 |
| Thermal correction to Enthalpy | 0.509993 |
| Thermal correction to Gibbs energy | 0.407638 |
