| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+]1CCN(CC1)S(=O)(=O)c2cc(ccc2OC)c3c(nn4c3NC(=O)CCC4=O)C |
| Molar mass | 476.19677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74841 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.564697 |
| InChI | InChI=1/C22H30N5O5S/c1-4-9-25-10-12-26(13-11-25)33(30,31)18-14-16(5-6-17(18)32-3)21-15(2)24-27-20(29)8-7-19(28)23-22(21)27/h5-6,14,25H,4,7-13H2,1-3H3,(H,23,28)/f/h23H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1893.792201 |
| Input SMILES | CCC[NH+]1CCN(CC1)S(=O)(=O)c1cc(ccc1OC)c1c(C)nn2c1NC(=O)CCC2=O |
| Number of orbitals | 559 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C22H30N5O5S/c1-4-9-25-10-12-26(13-11-25)33(30,31)18-14-16(5-6-17(18)32-3)21-15(2)24-27-20(29)8-7-19(28)23-22(21)27/h5-6,14,25H,4,7-13H2,1-3H3,(H,23,28) |
| Total Energy | -1893.762302 |
| Entropy | 3.210968D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1893.761357 |
| Standard InChI Key | InChIKey=QQBMPZROFKQEOY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[NH]1CCN(CC1)[S]([O])(=O)[C]2[CH][C]([CH][CH][C]2OC)[C]3[C](C)[N]N4[C]3NC(=O)CCC4=O |
| SMILES | CCC[NH]1CCN(CC1)[S@@]([O])(=O)[C]1[CH][C]([CH][CH][C]1OC)[C]1[C]([N]N2[C]1NC(=O)CCC2=O)C |
| Gibbs energy | -1893.857092 |
| Thermal correction to Energy | 0.594597 |
| Thermal correction to Enthalpy | 0.595541 |
| Thermal correction to Gibbs energy | 0.499807 |
