| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)OCC(=O)Nc2c(c3c(s2)C([NH2+]C(C3)(C)C)(C)C)C(=O)OC |
| Molar mass | 447.19537 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.36309 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.559948 |
| InChI | InChI=1/C23H31N2O5S/c1-7-29-14-8-10-15(11-9-14)30-13-17(26)24-20-18(21(27)28-6)16-12-22(2,3)25-23(4,5)19(16)31-20/h8-11H,7,12-13,25H2,1-6H3,(H,24,26)/f/h24H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1768.996484 |
| Input SMILES | CCOc1ccc(cc1)OCC(=O)Nc1sc2c(c1C(=O)OC)CC([NH2+]C2(C)C)(C)C |
| Number of orbitals | 531 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H31N2O5S/c1-7-29-14-8-10-15(11-9-14)30-13-17(26)24-20-18(21(27)28-6)16-12-22(2,3)25-23(4,5)19(16)31-20/h8-11H,7,12-13,25H2,1-6H3,(H,24,26) |
| Total Energy | -1768.966386 |
| Entropy | 3.200168D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1768.965442 |
| Standard InChI Key | InChIKey=DBXOFCCFDJJLID-XZOQPEGZSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N[C]2SC3=C(CC(C)(C)[NH2]C3(C)C)[C]2C(=O)OC |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N[C]1SC2=[C]([C]1C(=O)OC)CC([NH2]C2(C)C)(C)C |
| Gibbs energy | -1769.060855 |
| Thermal correction to Energy | 0.590045 |
| Thermal correction to Enthalpy | 0.59099 |
| Thermal correction to Gibbs energy | 0.495576 |
