| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1OCC)[C@H]2C(=C(C(=O)N2C[C@H]3CCCO3)[O-])C(=O)c4c(nc(s4)C)C |
| Molar mass | 513.20593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.04255 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.608753 |
| InChI | InChI=1/C27H33N2O6S/c1-5-7-12-35-20-11-10-18(14-21(20)33-6-2)23-22(24(30)26-16(3)28-17(4)36-26)25(31)27(32)29(23)15-19-9-8-13-34-19/h10-11,14,19,23H,5-9,12-13,15H2,1-4H3/t19-,23+/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1996.64556 |
| Input SMILES | CCCCOc1ccc(cc1OCC)[C@@H]1N(C[C@H]2CCCO2)C(=O)C(=C1C(=O)c1sc(nc1C)C)[O-] |
| Number of orbitals | 610 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H33N2O6S/c1-5-7-12-35-20-11-10-18(14-21(20)33-6-2)23-22(24(30)26-16(3)28-17(4)36-26)25(31)27(32)29(23)15-19-9-8-13-34-19/h10-11,14,19,23H,5-9,12-13,15H2,1-4H3/t19-,23+/m1/s1 |
| Total Energy | -1996.61041 |
| Entropy | 3.657790D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1996.609466 |
| Standard InChI Key | InChIKey=YBAGMUVDNFYXMZ-XXBNENTESA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@H]2[C](C(=O)C(=O)N2C[C@H]3CCCO3)C(=O)c4sc(C)nc4C |
| SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]1N(C[C@H]2CCCO2)C(=O)[C]([C]1[C](=O)c1sc(nc1C)C)=O |
| Gibbs energy | -1996.718523 |
| Thermal correction to Energy | 0.643902 |
| Thermal correction to Enthalpy | 0.644847 |
| Thermal correction to Gibbs energy | 0.53579 |
