| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)N[C@@H]2c3ccccc3C4([C@H]2O)CC[NH+](CC4)Cc5c6ccccc6ccc5O |
| Molar mass | 479.23347 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.3631 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.607938 |
| InChI | InChI=1/C31H31N2O3/c34-27-15-14-21-8-4-5-11-23(21)25(27)20-33-18-16-31(17-19-33)26-13-7-6-12-24(26)28(29(31)35)32-30(36)22-9-2-1-3-10-22/h1-15,28-29,33-35H,16-20H2,(H,32,36)/t28-,29+/m1/s1/f/h32H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1524.718303 |
| Input SMILES | O=C(c1ccccc1)N[C@@H]1c2ccccc2C2([C@H]1O)CC[NH+](CC2)Cc1c(O)ccc2c1cccc2 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C31H31N2O3/c34-27-15-14-21-8-4-5-11-23(21)25(27)20-33-18-16-31(17-19-33)26-13-7-6-12-24(26)28(29(31)35)32-30(36)22-9-2-1-3-10-22/h1-15,28-29,33-35H,16-20H2,(H,32,36)/t28-,29+/m1/s1 |
| Total Energy | -1524.690815 |
| Entropy | 2.987624D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1524.689871 |
| Standard InChI Key | InChIKey=ZOJSOYHKVUQAQK-WDYNHAJCSA-N |
| Final Isomeric SMILES | O[C]1C=C[C]2C=CC=C[C]2[C]1C[NH]3CCC4(CC3)[C]5[CH][CH][CH][CH][C]5[C@@H](NC(=O)[C]6[CH][CH][CH][CH][CH]6)[C@@H]4O |
| SMILES | O[C@H]1[C@H](NC(=O)[C]2[CH][CH][CH][CH][CH]2)[C]2[C]([CH][CH][CH][CH]2)[C@@]21CC[NH](CC2)C[C]1[C]([CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)O |
| Gibbs energy | -1524.778947 |
| Thermal correction to Energy | 0.635425 |
| Thermal correction to Enthalpy | 0.636369 |
| Thermal correction to Gibbs energy | 0.547293 |
