| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)C[NH+](Cc2ccco2)[C@H](c3cccs3)c4nnnn4C(C)(C)C |
| Molar mass | 452.21202 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97671 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.557202 |
| InChI | InChI=1/C24H30N5O2S/c1-5-30-19-12-10-18(11-13-19)16-28(17-20-8-6-14-31-20)22(21-9-7-15-32-21)23-25-26-27-29(23)24(2,3)4/h6-15,22,28H,5,16-17H2,1-4H3/t22-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1744.912224 |
| Input SMILES | CCOc1ccc(cc1)C[NH+]([C@@H](c1nnnn1C(C)(C)C)c1cccs1)Cc1ccco1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C24H30N5O2S/c1-5-30-19-12-10-18(11-13-19)16-28(17-20-8-6-14-31-20)22(21-9-7-15-32-21)23-25-26-27-29(23)24(2,3)4/h6-15,22,28H,5,16-17H2,1-4H3/t22-/m1/s1 |
| Total Energy | -1744.883587 |
| Entropy | 3.122019D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1744.882643 |
| Standard InChI Key | InChIKey=OBQRMIHOONUJBR-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)C[NH](Cc2occc2)[C@@H]([C]3[N][N][N]N3C(C)(C)C)c4sccc4 |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)C[NH]([C@@H]([C]1[N][N][N][N]1C(C)(C)C)C1=[CH][CH]=[CH]S1)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1744.975726 |
| Thermal correction to Energy | 0.585839 |
| Thermal correction to Enthalpy | 0.586783 |
| Thermal correction to Gibbs energy | 0.493699 |
