| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)C)Oc1ccccc1/C=C\2/C(=O)N(/C(=N/c3ccccc3C(=O)[O-])/S2)CC |
| Molar mass | 451.13277 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.59058 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.461222 |
| InChI | InChI=1/C24H23N2O5S/c1-4-19(15(3)27)31-20-13-9-6-10-16(20)14-21-22(28)26(5-2)24(32-21)25-18-12-8-7-11-17(18)23(29)30/h6-14,19H,4-5H2,1-3H3/b21-14-,25-24?/t19-/m0/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1802.539873 |
| Input SMILES | CC[C@@H](C(=O)C)Oc1ccccc1/C=C/1\S/C(=N\c2ccccc2C(=O)[O-])/N(C1=O)CC |
| Number of orbitals | 530 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C24H23N2O5S/c1-4-19(15(3)27)31-20-13-9-6-10-16(20)14-21-22(28)26(5-2)24(32-21)25-18-12-8-7-11-17(18)23(29)30/h6-14,19H,4-5H2,1-3H3/b21-14-,25-24?/t19-/m0/s1 |
| Total Energy | -1802.510795 |
| Entropy | 3.223478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1802.509851 |
| Standard InChI Key | InChIKey=FLDSAQCDDYPCLT-HZJUJKICSA-N |
| Final Isomeric SMILES | CC[C@H](O[C]1[CH][CH][CH][CH][C]1\C=C2/SC(=N[C]3[CH][CH][CH][CH][C]3C([O])=O)N(CC)C2=O)C(C)=O |
| SMILES | CC[C@@H](C(=O)C)O[C]1[CH][CH][CH][CH][C]1/C=C/1\S/C(=N\[C]2[CH][CH][CH][CH][C]2[C]([O])=O)/N(C1=O)CC |
| Gibbs energy | -1802.605959 |
| Thermal correction to Energy | 0.4903 |
| Thermal correction to Enthalpy | 0.491244 |
| Thermal correction to Gibbs energy | 0.395136 |
