| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1S(=O)(=O)N2CC[NH+](CC2)[C@@H](C)C(=O)c3c([nH]c4c3cccc4)C)[N+](=O)[O-] |
| Molar mass | 471.17022 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.73044 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.527768 |
| InChI | InChI=1/C23H27N4O5S/c1-15-8-9-18(27(29)30)14-21(15)33(31,32)26-12-10-25(11-13-26)17(3)23(28)22-16(2)24-20-7-5-4-6-19(20)22/h4-9,14,17,24-25H,10-13H2,1-3H3/t17-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1875.397531 |
| Input SMILES | C[C@@H](C(=O)c1c(C)[nH]c2c1cccc2)[NH+]1CCN(CC1)S(=O)(=O)c1cc(ccc1C)[N+](=O)[O-] |
| Number of orbitals | 553 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H27N4O5S/c1-15-8-9-18(27(29)30)14-21(15)33(31,32)26-12-10-25(11-13-26)17(3)23(28)22-16(2)24-20-7-5-4-6-19(20)22/h4-9,14,17,24-25H,10-13H2,1-3H3/t17-/m0/s1 |
| Total Energy | -1875.369491 |
| Entropy | 3.039913D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1875.368547 |
| Standard InChI Key | InChIKey=RKODOWVODRUMPH-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1[S]([O])(=O)N2CC[NH](CC2)[C@@H](C)C(=O)[C]3[C](C)N[C]4[CH][CH][CH][CH][C]34)N([O])[O] |
| SMILES | C[C]1[CH][CH][C]([CH][C]1[S@@]([O])(=O)N1CC[NH](CC1)[C@H]([C]([C]1[C]([NH][C]2[C]1[CH][CH][CH][CH]2)C)=O)C)[N]([O])[O] |
| Gibbs energy | -1875.459182 |
| Thermal correction to Energy | 0.555808 |
| Thermal correction to Enthalpy | 0.556752 |
| Thermal correction to Gibbs energy | 0.466117 |
