| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4 |
| Molar mass | 513.16955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.38295 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.566148 |
| InChI | InChI=1/C26H29N2O7S/c29-16-18-35-17-15-28-23(19-7-3-1-4-8-19)22(25(31)26(28)32)24(30)20-9-11-21(12-10-20)36(33,34)27-13-5-2-6-14-27/h1,3-4,7-12,23,29H,2,5-6,13-18H2/t23-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2031.30559 |
| Input SMILES | OCCOCCN1C(=O)C(=C([C@@H]1c1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1)[O-] |
| Number of orbitals | 602 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H29N2O7S/c29-16-18-35-17-15-28-23(19-7-3-1-4-8-19)22(25(31)26(28)32)24(30)20-9-11-21(12-10-20)36(33,34)27-13-5-2-6-14-27/h1,3-4,7-12,23,29H,2,5-6,13-18H2/t23-/m0/s1 |
| Total Energy | -2031.274703 |
| Entropy | 3.325675D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2031.273759 |
| Standard InChI Key | InChIKey=GCWATZSTPHSKLX-QHCPKHFHSA-N |
| Final Isomeric SMILES | [O][S]([O])([C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@H]([C]3[CH][CH][CH][CH][CH]3)N(CCOCCO)C(=O)C2=O)N4CCCCC4 |
| SMILES | OCCOCCN1[C@@H]([C]2[CH][CH][CH][CH][CH]2)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][CH]1)[S]([O])([O])N1CCCCC1 |
| Gibbs energy | -2031.372914 |
| Thermal correction to Energy | 0.597036 |
| Thermal correction to Enthalpy | 0.59798 |
| Thermal correction to Gibbs energy | 0.498825 |
