| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Oc2ccccc2NC(=O)NCCc3ccc(cc3)S(=O)(=O)N |
| Molar mass | 411.12528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16039 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.424997 |
| InChI | InChI=1/C21H21N3O4S/c22-29(26,27)18-12-10-16(11-13-18)14-15-23-21(25)24-19-8-4-5-9-20(19)28-17-6-2-1-3-7-17/h1-13H,14-15H2,(H2,22,26,27)(H2,23,24,25)/f/h23-24H,22H2 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1667.30577 |
| Input SMILES | O=C(Nc1ccccc1Oc1ccccc1)NCCc1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 481 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C21H21N3O4S/c22-29(26,27)18-12-10-16(11-13-18)14-15-23-21(25)24-19-8-4-5-9-20(19)28-17-6-2-1-3-7-17/h1-13H,14-15H2,(H2,22,26,27)(H2,23,24,25) |
| Total Energy | -1667.280816 |
| Entropy | 2.984203D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.279871 |
| Standard InChI Key | InChIKey=ZUHBEHAAJNPCNX-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)CCNC(=O)N[C]2[CH][CH][CH][CH][C]2O[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1O[C]1[CH][CH][CH][CH][CH]1)NCC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N |
| Gibbs energy | -1667.368845 |
| Thermal correction to Energy | 0.449951 |
| Thermal correction to Enthalpy | 0.450896 |
| Thermal correction to Gibbs energy | 0.361922 |
