| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCC(C)C)[C@H]2[C@H]3C(=c4ccccc4=[NH+]3)[C@@H](CN2)c5ccccc5 |
| Molar mass | 441.2542 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.53776 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.606202 |
| InChI | InChI=1/C29H33N2O2/c1-4-32-26-16-21(14-15-25(26)33-18-19(2)3)28-29-27(22-12-8-9-13-24(22)31-29)23(17-30-28)20-10-6-5-7-11-20/h5-16,19,23,28-31H,4,17-18H2,1-3H3/t23-,28-,29+/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1375.199284 |
| Input SMILES | CCOc1cc(ccc1OCC(C)C)[C@@H]1NC[C@H](C2=c3c(=[NH+][C@@H]12)cccc3)c1ccccc1 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C29H33N2O2/c1-4-32-26-16-21(14-15-25(26)33-18-19(2)3)28-29-27(22-12-8-9-13-24(22)31-29)23(17-30-28)20-10-6-5-7-11-20/h5-16,19,23,28-31H,4,17-18H2,1-3H3/t23-,28-,29+/m0/s1 |
| Total Energy | -1375.170895 |
| Entropy | 3.097266D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1375.16995 |
| Standard InChI Key | InChIKey=OKOOSURXPQLLEA-WTWMYVDVSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC(C)C)[C@@H]2NC[C@@H]([C]3[CH][CH][CH][CH][CH]3)C4=C5C=CC=C[C]5N[C@@H]24 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC(C)C)[C@@H]1NC[C@H](C2=[C]3[C]([NH][C@@H]12)[CH]=[CH][CH]=[CH]3)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1375.262295 |
| Thermal correction to Energy | 0.634592 |
| Thermal correction to Enthalpy | 0.635536 |
| Thermal correction to Gibbs energy | 0.543191 |
