| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(n(c(c1S(=O)(=O)NCCC2[NH+]=c3ccccc3=[NH+]2)C)C)C |
| Molar mass | 406.16748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.81583 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.4804 |
| InChI | InChI=1/C19H26N4O4S/c1-5-27-19(24)17-12(2)23(4)13(3)18(17)28(25,26)20-11-10-16-21-14-8-6-7-9-15(14)22-16/h6-9,16,20-22H,5,10-11H2,1-4H3 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1648.28431 |
| Input SMILES | CCOC(=O)c1c(C)n(c(c1S(=O)(=O)NCCC1[NH+]=c2c(=[NH+]1)cccc2)C)C |
| Number of orbitals | 476 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C19H26N4O4S/c1-5-27-19(24)17-12(2)23(4)13(3)18(17)28(25,26)20-11-10-16-21-14-8-6-7-9-15(14)22-16/h6-9,16,20-22H,5,10-11H2,1-4H3 |
| Total Energy | -1648.257894 |
| Entropy | 2.896428D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1648.256949 |
| Standard InChI Key | InChIKey=BDVUCABITDGEJV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)N(C)[C](C)[C]1[S]([O])([O])NCCC2N[C]3C=CC=C[C]3N2 |
| SMILES | CCOC(=O)[C]1=C(C)[N]([C]([C]1[S]([O])([O])NCC[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1)C)C |
| Gibbs energy | -1648.343306 |
| Thermal correction to Energy | 0.506816 |
| Thermal correction to Enthalpy | 0.50776 |
| Thermal correction to Gibbs energy | 0.421404 |
