| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nc4ccc(cc4s3)C)[O-])C(=O)c5ccc6c(c5)C[C@H](O6)C |
| Molar mass | 495.13785 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.59738 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.489797 |
| InChI | InChI=1/C29H23N2O4S/c1-15-4-7-18(8-5-15)25-24(26(32)19-9-11-22-20(14-19)13-17(3)35-22)27(33)28(34)31(25)29-30-21-10-6-16(2)12-23(21)36-29/h4-12,14,17,25H,13H2,1-3H3/t17-,25+/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1917.017358 |
| Input SMILES | C[C@H]1Oc2c(C1)cc(cc2)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)C)c1nc2c(s1)cc(cc2)C |
| Number of orbitals | 590 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C29H23N2O4S/c1-15-4-7-18(8-5-15)25-24(26(32)19-9-11-22-20(14-19)13-17(3)35-22)27(33)28(34)31(25)29-30-21-10-6-16(2)12-23(21)36-29/h4-12,14,17,25H,13H2,1-3H3/t17-,25+/m1/s1 |
| Total Energy | -1916.987938 |
| Entropy | 3.203689D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1916.986994 |
| Standard InChI Key | InChIKey=IMFYLKLTUYHWIY-NSYGIPOTSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C](C(=O)[C]3[CH][CH][C]4O[C@H](C)C[C]4[CH]3)C(=O)C(=O)N2C5=N[C]6[CH][CH][C](C)[CH][C]6S5 |
| 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)C)C2=N[C]3[C]([CH][C]([CH][CH]3)C)S2)=O)C1 |
| Gibbs energy | -1917.082512 |
| Thermal correction to Energy | 0.519217 |
| Thermal correction to Enthalpy | 0.520161 |
| Thermal correction to Gibbs energy | 0.424644 |
