| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCN(C2)C(=O)CCCCCNC(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4C3 |
| Molar mass | 445.26035 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.71354 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.610523 |
| InChI | InChI=1/C27H33N4O2/c32-26(30-16-13-20-8-3-4-9-21(20)18-30)12-2-1-7-15-28-27(33)31-17-14-23-22-10-5-6-11-24(22)29-25(23)19-31/h3-6,8-11,25,29H,1-2,7,12-19H2,(H,28,33)/t25-/m1/s1/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1408.42946 |
| Input SMILES | O=C(N1CCC2=c3c(=[NH+][C@@H]2C1)cccc3)NCCCCCC(=O)N1CCc2c(C1)cccc2 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C27H33N4O2/c32-26(30-16-13-20-8-3-4-9-21(20)18-30)12-2-1-7-15-28-27(33)31-17-14-23-22-10-5-6-11-24(22)29-25(23)19-31/h3-6,8-11,25,29H,1-2,7,12-19H2,(H,28,33)/t25-/m1/s1 |
| Total Energy | -1408.401639 |
| Entropy | 3.151333D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1408.400695 |
| Standard InChI Key | InChIKey=CWOGXSDZAWIURJ-RUZDIDTESA-N |
| Final Isomeric SMILES | O=C(CCCCCNC(=O)N1CCC2=C3C=CC=C[C]3N[C@@H]2C1)N4CC[C]5[CH][CH][CH][CH][C]5C4 |
| SMILES | O=C(N1CCC2=[C]3[C]([NH][C@@H]2C1)[CH]=[CH][CH]=[CH]3)NCCCCCC(=O)N1CC[C]2[C]([CH][CH][CH][CH]2)C1 |
| Gibbs energy | -1408.494652 |
| Thermal correction to Energy | 0.638343 |
| Thermal correction to Enthalpy | 0.639288 |
| Thermal correction to Gibbs energy | 0.545331 |
