| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cc(cc1C(=O)Nc2ccc(cc2)NC(=O)Nc3ccccc3)S(=O)(=O)N4CCCC4 |
| Molar mass | 467.16273 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79059 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.500638 |
| InChI | InChI=1/C23H25N5O4S/c1-27-16-20(33(31,32)28-13-5-6-14-28)15-21(27)22(29)24-18-9-11-19(12-10-18)26-23(30)25-17-7-3-2-4-8-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H,24,29)(H2,25,26,30)/f/h24-26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1854.197907 |
| Input SMILES | O=C(c1cc(cn1C)S(=O)(=O)N1CCCC1)Nc1ccc(cc1)NC(=O)Nc1ccccc1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C23H25N5O4S/c1-27-16-20(33(31,32)28-13-5-6-14-28)15-21(27)22(29)24-18-9-11-19(12-10-18)26-23(30)25-17-7-3-2-4-8-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H,24,29)(H2,25,26,30) |
| Total Energy | -1854.1691 |
| Entropy | 3.267282D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1854.168155 |
| Standard InChI Key | InChIKey=XPOFQOBMHAVMIL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[CH][C]([CH][C]1C(=O)N[C]2[CH][CH][C]([CH][CH]2)NC(=O)N[C]3[CH][CH][CH][CH][CH]3)[S](=O)(=O)N4CCCC4 |
| SMILES | O=C([C]1[CH][C]([CH][N]1C)S(=O)(=O)N1CCCC1)N[C]1[CH][CH][C]([CH][CH]1)NC(=O)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1854.265569 |
| Thermal correction to Energy | 0.529446 |
| Thermal correction to Enthalpy | 0.53039 |
| Thermal correction to Gibbs energy | 0.432977 |
