| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1cccc(c1)S(=O)(=O)N2CCOCC2)OC(=O)c3cccc4c3[nH]nc4 |
| Molar mass | 458.12601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64365 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.458376 |
| InChI | InChI=1/C21H22N4O6S/c1-14(31-21(27)18-7-2-4-15-13-22-24-19(15)18)20(26)23-16-5-3-6-17(12-16)32(28,29)25-8-10-30-11-9-25/h2-7,12-14H,8-11H2,1H3,(H,22,24)(H,23,26)/t14-/m0/s1/f/h23-24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1872.009496 |
| Input SMILES | O=C([C@@H](OC(=O)c1cccc2c1[nH]nc2)C)Nc1cccc(c1)S(=O)(=O)N1CCOCC1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C21H22N4O6S/c1-14(31-21(27)18-7-2-4-15-13-22-24-19(15)18)20(26)23-16-5-3-6-17(12-16)32(28,29)25-8-10-30-11-9-25/h2-7,12-14H,8-11H2,1H3,(H,22,24)(H,23,26)/t14-/m0/s1 |
| Total Energy | -1871.983076 |
| Entropy | 3.026262D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1871.982131 |
| Standard InChI Key | InChIKey=QEZPJBAYDODHPR-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C@H](OC(=O)[C]1[CH][CH][CH][C]2C=NN[C]12)C(=O)N[C]3[CH][CH][CH][C]([CH]3)[S](=O)(=O)N4CCOCC4 |
| SMILES | O=C([C@@H](OC(=O)[C]1[CH][CH][CH][C]2[C]1[NH][N]=[CH]2)C)N[C]1[CH][CH][CH][C]([CH]1)S(=O)(=O)N1CCOCC1 |
| Gibbs energy | -1872.072359 |
| Thermal correction to Energy | 0.484797 |
| Thermal correction to Enthalpy | 0.485741 |
| Thermal correction to Gibbs energy | 0.395514 |
