| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(Cc2ccco2)CC(=O)NCCNC(=O)C |
| Molar mass | 393.13584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.88203 |
| Number of basis functions | 455 |
| Zero Point Vibrational Energy | 0.434081 |
| InChI | InChI=1/C18H23N3O5S/c1-14-5-7-17(8-6-14)27(24,25)21(12-16-4-3-11-26-16)13-18(23)20-10-9-19-15(2)22/h3-8,11H,9-10,12-13H2,1-2H3,(H,19,22)(H,20,23)/f/h19-20H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1629.693296 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccco1)NCCNC(=O)C |
| Number of orbitals | 455 |
| Number of virtual orbitals | 351 |
| Standard InChI | InChI=1S/C18H23N3O5S/c1-14-5-7-17(8-6-14)27(24,25)21(12-16-4-3-11-26-16)13-18(23)20-10-9-19-15(2)22/h3-8,11H,9-10,12-13H2,1-2H3,(H,19,22)(H,20,23) |
| Total Energy | -1629.666862 |
| Entropy | 3.125541D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.665917 |
| Standard InChI Key | InChIKey=DOAXEBZYBJPPES-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N(CC(=O)NCCNC(C)=O)Cc2occc2 |
| SMILES | O=C(CN([S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)CC1=[CH][CH]=CO1)NCCNC(=O)C |
| Gibbs energy | -1629.759105 |
| Thermal correction to Energy | 0.460516 |
| Thermal correction to Enthalpy | 0.46146 |
| Thermal correction to Gibbs energy | 0.368272 |
