| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2C(=C(C(=O)N2c3nc4ccc(cc4s3)Cl)[O-])C(=O)c5ccc(cc5)C |
| Molar mass | 519.07815 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.22214 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.447306 |
| InChI | InChI=1/C27H20ClN2O5S/c1-3-35-20-12-16(8-11-19(20)31)23-22(24(32)15-6-4-14(2)5-7-15)25(33)26(34)30(23)27-29-18-10-9-17(28)13-21(18)36-27/h4-13,23,31H,3H2,1-2H3/t23-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2373.889972 |
| Input SMILES | CCOc1cc(ccc1O)[C@H]1N(c2nc3c(s2)cc(cc3)Cl)C(=O)C(=C1C(=O)c1ccc(cc1)C)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C27H20ClN2O5S/c1-3-35-20-12-16(8-11-19(20)31)23-22(24(32)15-6-4-14(2)5-7-15)25(33)26(34)30(23)27-29-18-10-9-17(28)13-21(18)36-27/h4-13,23,31H,3H2,1-2H3/t23-/m1/s1 |
| Total Energy | -2373.859602 |
| Entropy | 3.291699D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2373.858658 |
| Standard InChI Key | InChIKey=ZWQPHSNYUPMYLD-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@@H]2[C](C(=O)[C]3[CH][CH][C](C)[CH][CH]3)C(=O)C(=O)N2C4=N[C]5[CH][CH][C](Cl)[CH][C]5S4 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]1N(C2=N[C]3[C]([CH][C]([CH][CH]3)Cl)S2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)C)=O |
| Gibbs energy | -2373.9568 |
| Thermal correction to Energy | 0.477675 |
| Thermal correction to Enthalpy | 0.47862 |
| Thermal correction to Gibbs energy | 0.380478 |
