| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)[C@@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)c3ccc(cc3)O)C(=O)N(C2=O)c4ccc5c(c4)OCO5)c6ccccc6 |
| Molar mass | 487.15053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19793 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.501129 |
| InChI | InChI=1/C27H23N2O7/c1-34-26(33)27(16-5-3-2-4-6-16)22-21(23(28-27)15-7-10-18(30)11-8-15)24(31)29(25(22)32)17-9-12-19-20(13-17)36-14-35-19/h2-13,21-23,30H,14,28H2,1H3/t21-,22+,23-,27-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1668.056336 |
| Input SMILES | COC(=O)[C@]1([NH2+][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccc2c(c1)OCO2)c1ccc(cc1)O)c1ccccc1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C27H23N2O7/c1-34-26(33)27(16-5-3-2-4-6-16)22-21(23(28-27)15-7-10-18(30)11-8-15)24(31)29(25(22)32)17-9-12-19-20(13-17)36-14-35-19/h2-13,21-23,30H,14,28H2,1H3/t21-,22+,23-,27-/m0/s1 |
| Total Energy | -1668.027905 |
| Entropy | 3.134865D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1668.02696 |
| Standard InChI Key | InChIKey=FXCCDKQXVQWODQ-GIRPNKPCSA-N |
| Final Isomeric SMILES | COC(=O)[C@]1([NH2][C@@H]([C]2[CH][CH][C](O)[CH][CH]2)[C@@H]3[C@@H]1C(=O)N([C]4[CH][CH][C]5OCO[C]5[CH]4)C3=O)[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | COC(=O)[C@]1([NH2][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2)[C]1[CH][CH][C]([CH][CH]1)O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1668.120426 |
| Thermal correction to Energy | 0.529561 |
| Thermal correction to Enthalpy | 0.530505 |
| Thermal correction to Gibbs energy | 0.43704 |
