| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1cccc(c1)S(=O)(=O)N(C)C)OC(=O)[C@@]23CCC(=O)N2c4ccccc4S3 |
| Molar mass | 489.10283 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73453 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.468508 |
| InChI | InChI=1/C22H23N3O6S2/c1-14(20(27)23-15-7-6-8-16(13-15)33(29,30)24(2)3)31-21(28)22-12-11-19(26)25(22)17-9-4-5-10-18(17)32-22/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)/t14-,22+/m1/s1/f/h23H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2253.551241 |
| Input SMILES | O=C([C@H](OC(=O)[C@]12CCC(=O)N2c2c(S1)cccc2)C)Nc1cccc(c1)S(=O)(=O)N(C)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C22H23N3O6S2/c1-14(20(27)23-15-7-6-8-16(13-15)33(29,30)24(2)3)31-21(28)22-12-11-19(26)25(22)17-9-4-5-10-18(17)32-22/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)/t14-,22+/m1/s1 |
| Total Energy | -2253.522273 |
| Entropy | 3.182861D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2253.521328 |
| Standard InChI Key | InChIKey=BRLDEIAYZAULJJ-PEBXRYMYSA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)[C@@]12CCC(=O)N1[C]3[CH][CH][CH][CH][C]3S2)C(=O)N[C]4[CH][CH][CH][C]([CH]4)[S](=O)(=O)N(C)C |
| SMILES | O=C([C@H](OC(=O)[C@]12CCC(=O)N2[C]2[C]([CH][CH][CH][CH]2)S1)C)N[C]1[CH][CH][CH][C]([CH]1)S(=O)(=O)N(C)C |
| Gibbs energy | -2253.616225 |
| Thermal correction to Energy | 0.497476 |
| Thermal correction to Enthalpy | 0.49842 |
| Thermal correction to Gibbs energy | 0.403524 |
