| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4ccc5c(c4)C[C@@H](O5)C)c6ccc(cc6)Cl |
| Molar mass | 515.08323 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.65779 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.45064 |
| InChI | InChI=1/C28H20ClN2O4S/c1-14-3-9-20-22(11-14)36-28(30-20)31-24(16-4-7-19(29)8-5-16)23(26(33)27(31)34)25(32)17-6-10-21-18(13-17)12-15(2)35-21/h3-11,13,15,24H,12H2,1-2H3/t15-,24-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2336.924205 |
| Input SMILES | C[C@@H]1Oc2c(C1)cc(cc2)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)Cl)c1nc2c(s1)cc(cc2)C |
| Number of orbitals | 588 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C28H20ClN2O4S/c1-14-3-9-20-22(11-14)36-28(30-20)31-24(16-4-7-19(29)8-5-16)23(26(33)27(31)34)25(32)17-6-10-21-18(13-17)12-15(2)35-21/h3-11,13,15,24H,12H2,1-2H3/t15-,24-/m0/s1 |
| Total Energy | -2336.895468 |
| Entropy | 3.153916D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2336.894523 |
| Standard InChI Key | InChIKey=CBYJBZUMYIPYBH-OWJWWREXSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@@H]([C]4[CH][CH][C](Cl)[CH][CH]4)[C](C(=O)[C]5[CH][CH][C]6O[C@@H](C)C[C]6[CH]5)C(=O)C3=O |
| SMILES | C[C@@H]1O[C]2[C]([CH][C]([CH][CH]2)[C]([C]2[C](=O)C(=O)N([C@H]2[C]2[CH][CH][C]([CH][CH]2)Cl)C2=N[C]3[C]([CH][C]([CH][CH]3)C)S2)=O)C1 |
| Gibbs energy | -2336.988557 |
| Thermal correction to Energy | 0.479378 |
| Thermal correction to Enthalpy | 0.480322 |
| Thermal correction to Gibbs energy | 0.386288 |
