| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)-c3ccccc3C2COC(=O)N[C@H](Cc4cccn4CCN5CCOCC5)C(=O)[O-] |
| Molar mass | 488.21855 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8469 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.587267 |
| InChI | InChI=1/C28H30N3O5/c32-27(33)26(18-20-6-5-11-31(20)13-12-30-14-16-35-17-15-30)29-28(34)36-19-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-11,25-26H,12-19H2,(H,29,34)/t26-/m1/s1/f/h29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1614.928593 |
| Input SMILES | O=C(N[C@@H](C(=O)[O-])Cc1cccn1CCN1CCOCC1)OCC1c2ccccc2-c2c1cccc2 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30N3O5/c32-27(33)26(18-20-6-5-11-31(20)13-12-30-14-16-35-17-15-30)29-28(34)36-19-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-11,25-26H,12-19H2,(H,29,34)/t26-/m1/s1 |
| Total Energy | -1614.899314 |
| Entropy | 3.225524D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.89837 |
| Standard InChI Key | InChIKey=SRHSIKFCAFOLLN-AREMUKBSSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@@H](Cc1cccn1CCN2CCOCC2)NC(=O)OCC3[C]4[CH][CH][CH][CH][C]4[C]5[CH][CH][CH][CH][C]35 |
| SMILES | [O][C]([O])[C@@H](CC1=[CH][CH]=CN1CCN1CCOCC1)[NH][C](=O)OC[C@@H]1[C]2[CH][CH][CH][CH][C]2[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1614.994539 |
| Thermal correction to Energy | 0.616546 |
| Thermal correction to Enthalpy | 0.61749 |
| Thermal correction to Gibbs energy | 0.52132 |
