| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)C |
| Molar mass | 404.14059 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22705 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.454202 |
| InChI | InChI=1/C20H24N2O5S/c1-14-10-15(2)12-16(11-14)22-20(23)4-3-7-21-28(24,25)17-5-6-18-19(13-17)27-9-8-26-18/h5-6,10-13,21H,3-4,7-9H2,1-2H3,(H,22,23)/f/h22H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1651.550674 |
| Input SMILES | O=C(Nc1cc(C)cc(c1)C)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2 |
| Number of orbitals | 472 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C20H24N2O5S/c1-14-10-15(2)12-16(11-14)22-20(23)4-3-7-21-28(24,25)17-5-6-18-19(13-17)27-9-8-26-18/h5-6,10-13,21H,3-4,7-9H2,1-2H3,(H,22,23) |
| Total Energy | -1651.524762 |
| Entropy | 3.035553D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1651.523818 |
| Standard InChI Key | InChIKey=ZNJKPVLSFKCZAI-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)NC(=O)CCCN[S](=O)(=O)[C]2[CH][CH][C]3OCCO[C]3[CH]2 |
| SMILES | O=C(N[C]1[CH][C]([CH][C]([CH]1)C)C)CCCNS(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -1651.614323 |
| Thermal correction to Energy | 0.480114 |
| Thermal correction to Enthalpy | 0.481058 |
| Thermal correction to Gibbs energy | 0.390553 |
