| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)COc2ccccc2[C@H]3c4c(nc(s4)[O-])S[C@H]5[C@@H]3C(=O)N(C5=O)c6ccc(cc6)F |
| Molar mass | 517.0692 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.81397 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.426483 |
| InChI | InChI=1/C27H18FN2O4S2/c28-16-10-12-17(13-11-16)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)18-8-4-5-9-19(18)34-14-15-6-2-1-3-7-15/h1-13,20-21,23H,14H2/t20-,21-,23+/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2335.370032 |
| Input SMILES | Fc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)Sc1c([C@@H]2c2ccccc2OCc2ccccc2)sc(n1)[O-] |
| Number of orbitals | 584 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C27H18FN2O4S2/c28-16-10-12-17(13-11-16)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)18-8-4-5-9-19(18)34-14-15-6-2-1-3-7-15/h1-13,20-21,23H,14H2/t20-,21-,23+/m1/s1 |
| Total Energy | -2335.342344 |
| Entropy | 3.087305D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2335.3414 |
| Standard InChI Key | InChIKey=UJNKQIWCKPAXDY-XPNTWCBSSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C@H]3SC4=C(SC(=O)[N]4)[C@H]([C]5[CH][CH][CH][CH][C]5OC[C]6[CH][CH][CH][CH][CH]6)[C@H]3C2=O |
| SMILES | O=C1N([C]2[CH][CH][C]([CH][CH]2)F)C(=O)[C@@H]2[C@H]1[C@H](C1=[C]([N][C](=O)S1)S2)[C]1[CH][CH][CH][CH][C]1OC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2335.433448 |
| Thermal correction to Energy | 0.454171 |
| Thermal correction to Enthalpy | 0.455115 |
| Thermal correction to Gibbs energy | 0.363067 |
