| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2CN3C(=O)CN(C(=O)[C@@]3([C@@H]4C2=c5ccccc5=[NH+]4)C)CCCOC |
| Molar mass | 432.22872 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.52907 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.563319 |
| InChI | InChI=1/C26H30N3O3/c1-17-9-11-18(12-10-17)20-15-29-22(30)16-28(13-6-14-32-3)25(31)26(29,2)24-23(20)19-7-4-5-8-21(19)27-24/h4-5,7-12,20,24,27H,6,13-16H2,1-3H3/t20-,24+,26+/m1/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1389.245083 |
| Input SMILES | COCCCN1CC(=O)N2[C@@](C1=O)(C)[C@H]1[NH+]=c3c(=C1[C@H](C2)c1ccc(cc1)C)cccc3 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H30N3O3/c1-17-9-11-18(12-10-17)20-15-29-22(30)16-28(13-6-14-32-3)25(31)26(29,2)24-23(20)19-7-4-5-8-21(19)27-24/h4-5,7-12,20,24,27H,6,13-16H2,1-3H3/t20-,24+,26+/m1/s1 |
| Total Energy | -1389.217287 |
| Entropy | 3.035318D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1389.216343 |
| Standard InChI Key | InChIKey=GDSNMWFMZDZQOL-PSUQPPDWSA-N |
| Final Isomeric SMILES | COCCCN1CC(=O)N2C[C@H]([C]3[CH][CH][C](C)[CH][CH]3)C4=C5C=CC=C[C]5N[C@@H]4[C@@]2(C)C1=O |
| SMILES | COCCC[N]1[C](=O)[C@]2(N(C(=O)C1)C[C@@H](C1=[C]3[C]([NH][C@H]21)[CH]=[CH][CH]=[CH]3)[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -1389.306841 |
| Thermal correction to Energy | 0.591115 |
| Thermal correction to Enthalpy | 0.592059 |
| Thermal correction to Gibbs energy | 0.501561 |
