| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CNC(=N)c4cc(C)c3nc(c2c(NCC(O)c1cccc(Cl)c1)cc[nH]c2=O)[nH]c3c4 |
| Molar mass | 450.1571 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.62241 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.47254 |
| InChI | InChI=1/C23H23ClN6O2/c1-12-8-14(21(25)26-2)10-17-20(12)30-22(29-17)19-16(6-7-27-23(19)32)28-11-18(31)13-4-3-5-15(24)9-13/h3-10,18,31H,11H2,1-2H3,(H2,25,26)(H,29,30)(H2,27,28,32)/t18-/m1/s1/f/h25-29H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1819.835193 |
| Input SMILES | CNC(=N)c1cc(C)c2c(c1)[nH]c(n2)c1c(NCC(c2cccc(c2)Cl)O)cc[nH]c1=O |
| Number of orbitals | 530 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H23ClN6O2/c1-12-8-14(21(25)26-2)10-17-20(12)30-22(29-17)19-16(6-7-27-23(19)32)28-11-18(31)13-4-3-5-15(24)9-13/h3-10,18,31H,11H2,1-2H3,(H2,25,26)(H,29,30)(H2,27,28,32)/t18-/m1/s1 |
| Total Energy | -1819.807905 |
| Entropy | 3.005769D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1819.806961 |
| Standard InChI Key | InChIKey=WGPYWDLNUPWWNN-GOSISDBHSA-N |
| Final Isomeric SMILES | CNC(=N)[C]1[CH][C](C)[C]2[N][C](N[C]2[CH]1)[C]3[C](NC[C@@H](O)[C]4[CH][CH][CH][C](Cl)[CH]4)C=CNC3=O |
| SMILES | CNC(=N)[C]1[CH][C]2[C]([C]([CH]1)C)[N][C]([C]1[C](=O)NC=[CH][C]1[NH]C[C@H]([C]1[CH][CH][CH][C]([CH]1)Cl)O)N2 |
| Gibbs energy | -1819.896578 |
| Thermal correction to Energy | 0.499829 |
| Thermal correction to Enthalpy | 0.500773 |
| Thermal correction to Gibbs energy | 0.411156 |
