| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2ccccc2[nH]1)[C@H](c3ccc4c(c3)OCO4)N5CC[NH+](CC5)Cc6ccccc6 |
| Molar mass | 440.2338 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83874 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.575653 |
| InChI | InChI=1/C28H30N3O2/c1-20-27(23-9-5-6-10-24(23)29-20)28(22-11-12-25-26(17-22)33-19-32-25)31-15-13-30(14-16-31)18-21-7-3-2-4-8-21/h2-12,17,28-30H,13-16,18-19H2,1H3/t28-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1390.064679 |
| Input SMILES | Cc1[nH]c2c(c1[C@H](c1ccc3c(c1)OCO3)N1CC[NH+](CC1)Cc1ccccc1)cccc2 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C28H30N3O2/c1-20-27(23-9-5-6-10-24(23)29-20)28(22-11-12-25-26(17-22)33-19-32-25)31-15-13-30(14-16-31)18-21-7-3-2-4-8-21/h2-12,17,28-30H,13-16,18-19H2,1H3/t28-/m0/s1 |
| Total Energy | -1390.038547 |
| Entropy | 2.922086D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1390.037603 |
| Standard InChI Key | InChIKey=HOJBHMLTOVTZIS-NDEPHWFRSA-N |
| Final Isomeric SMILES | CC1=C([C]2[CH][CH][CH][CH][C]2N1)[C@H]([C]3[CH][CH][C]4OCO[C]4[CH]3)N5CC[NH](CC5)C[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | CC1=[C]([C]2[C]([CH][CH][CH][CH]2)N1)[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCO2)N1CC[NH](CC1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1390.124725 |
| Thermal correction to Energy | 0.601786 |
| Thermal correction to Enthalpy | 0.60273 |
| Thermal correction to Gibbs energy | 0.515608 |
