| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)[C@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc4c(c3)C[C@H](O4)C |
| Molar mass | 493.23386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07385 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.615618 |
| InChI | InChI=1/C28H33N2O6/c1-4-29(5-2)22-9-6-19(7-10-22)25-24(27(33)28(34)30(25)12-14-35-15-13-31)26(32)20-8-11-23-21(17-20)16-18(3)36-23/h6-11,17-18,25,31H,4-5,12-16H2,1-3H3/t18-,25+/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1636.988959 |
| Input SMILES | OCCOCCN1[C@@H](c2ccc(cc2)N(CC)CC)C(=C(C1=O)[O-])C(=O)c1ccc2c(c1)C[C@H](O2)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H33N2O6/c1-4-29(5-2)22-9-6-19(7-10-22)25-24(27(33)28(34)30(25)12-14-35-15-13-31)26(32)20-8-11-23-21(17-20)16-18(3)36-23/h6-11,17-18,25,31H,4-5,12-16H2,1-3H3/t18-,25+/m1/s1 |
| Total Energy | -1636.955945 |
| Entropy | 3.450243D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1636.955001 |
| Standard InChI Key | InChIKey=POFKUENTQYYYKI-CJAUYULYSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C](C(=O)[C]3[CH][CH][C]4O[C@H](C)C[C]4[CH]3)C(=O)C(=O)N2CCOCCO |
| SMILES | OCCOCCN1[C@@H]([C]2[CH][CH][C]([CH][CH]2)N(CC)CC)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]2[C]([CH]1)C[C@H](O2)C |
| Gibbs energy | -1637.05787 |
| Thermal correction to Energy | 0.648632 |
| Thermal correction to Enthalpy | 0.649577 |
| Thermal correction to Gibbs energy | 0.546708 |
