| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c[nH]2)[C@@H](CNC(=O)c3ccc(c(c3)[N+](=O)[O-])Sc4ccc(cc4)F)c5cccs5 |
| Molar mass | 517.09301 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.39329 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.451611 |
| InChI | InChI=1/C27H22FN3O3S2/c28-18-8-10-19(11-9-18)36-26-12-7-17(14-24(26)31(33)34)27(32)30-16-22(25-6-3-13-35-25)21-15-29-23-5-2-1-4-20(21)23/h1-15,22,29,33-34H,16H2,(H,30,32)/t22-/m1/s1/f/h30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2315.911034 |
| Input SMILES | Fc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(=O)NC[C@H](c1c[nH]c2c1cccc2)c1cccs1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C27H22FN3O3S2/c28-18-8-10-19(11-9-18)36-26-12-7-17(14-24(26)31(33)34)27(32)30-16-22(25-6-3-13-35-25)21-15-29-23-5-2-1-4-20(21)23/h1-15,22,29,33-34H,16H2,(H,30,32)/t22-/m1/s1 |
| Total Energy | -2315.882014 |
| Entropy | 3.266041D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2315.88107 |
| Standard InChI Key | InChIKey=URBJHUXIILYEGI-JOCHJYFZSA-N |
| Final Isomeric SMILES | ON(O)c1cc(ccc1Sc2ccc(F)cc2)C(=O)NC[C@@H](c3sccc3)c4c[nH]c5ccccc45 |
| SMILES | Fc1ccc(cc1)Sc1ccc(cc1N(O)O)C(=O)NC[C@H](c1c[nH]c2c1cccc2)c1cccs1 |
| Gibbs energy | -2315.978447 |
| Thermal correction to Energy | 0.48063 |
| Thermal correction to Enthalpy | 0.481575 |
| Thermal correction to Gibbs energy | 0.384198 |
