| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1cccc2c1cccc2)OC(=O)c3ccccc3NS(=O)(=O)C |
| Molar mass | 412.10929 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17153 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.411968 |
| InChI | InChI=1/C21H20N2O5S/c1-14(20(24)22-18-13-7-9-15-8-3-4-10-16(15)18)28-21(25)17-11-5-6-12-19(17)23-29(2,26)27/h3-14,23H,1-2H3,(H,22,24)/t14-/m1/s1/f/h22H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1687.174114 |
| Input SMILES | C[C@H](C(=O)Nc1cccc2c1cccc2)OC(=O)c1ccccc1NS(=O)(=O)C |
| Number of orbitals | 479 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H20N2O5S/c1-14(20(24)22-18-13-7-9-15-8-3-4-10-16(15)18)28-21(25)17-11-5-6-12-19(17)23-29(2,26)27/h3-14,23H,1-2H3,(H,22,24)/t14-/m1/s1 |
| Total Energy | -1687.149605 |
| Entropy | 2.871005D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1687.148661 |
| Standard InChI Key | InChIKey=SHUUGHLKPNZCAU-CQSZACIVSA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)[C]1[CH][CH][CH][CH][C]1N[S](C)(=O)=O)C(=O)NC2=CC=C[C]3C=CC=C[C]23 |
| SMILES | O=C([C@H](OC(=O)[C]1[CH][CH][CH][CH][C]1NS(=O)(=O)C)C)N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1687.23426 |
| Thermal correction to Energy | 0.436477 |
| Thermal correction to Enthalpy | 0.437421 |
| Thermal correction to Gibbs energy | 0.351822 |
