| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)N/N=C(\C)/c1ccccc1O)Sc2nnc(n2CC=C)CNc3ccc(cc3)Cl |
| Molar mass | 484.14482 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77426 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.494665 |
| InChI | InChI=1/C23H25ClN6O2S/c1-4-13-30-21(14-25-18-11-9-17(24)10-12-18)27-29-23(30)33-16(3)22(32)28-26-15(2)19-7-5-6-8-20(19)31/h4-12,16,25,31H,1,13-14H2,2-3H3,(H,28,32)/b26-15+/t16-/m1/s1/f/h28H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2218.380239 |
| Input SMILES | C=CCn1c(nnc1CNc1ccc(cc1)Cl)S[C@@H](C(=O)N/N=C(/c1ccccc1O)\C)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C23H25ClN6O2S/c1-4-13-30-21(14-25-18-11-9-17(24)10-12-18)27-29-23(30)33-16(3)22(32)28-26-15(2)19-7-5-6-8-20(19)31/h4-12,16,25,31H,1,13-14H2,2-3H3,(H,28,32)/b26-15+/t16-/m1/s1 |
| Total Energy | -2218.350032 |
| Entropy | 3.329633D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2218.349088 |
| Standard InChI Key | InChIKey=VZXQIMYJTVLSPO-KSXCTLEASA-N |
| Final Isomeric SMILES | C[C@@H](S[C]1[N]N=C(CN[C]2[CH][CH][C](Cl)[CH][CH]2)N1CC=C)C(=O)N\N=C(C)\[C]3[CH][CH][CH][CH][C]3O |
| SMILES | C=CCN1[C]([N][N]=C1CN[C]1[CH][CH][C]([CH][CH]1)Cl)S[C@@H](C(=O)N/N=C(/[C]1[CH][CH][CH][CH][C]1O)\C)C |
| Gibbs energy | -2218.448361 |
| Thermal correction to Energy | 0.524871 |
| Thermal correction to Enthalpy | 0.525816 |
| Thermal correction to Gibbs energy | 0.426543 |
