| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)[NH+]2CCC(CC2)NC(=O)OC(C)(C)C |
| Molar mass | 447.29713 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.06516 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.670489 |
| InChI | InChI=1/C24H39N4O4/c1-7-18-10-8-9-11-20(18)26-21(29)16-27(6)22(30)17(2)28-14-12-19(13-15-28)25-23(31)32-24(3,4)5/h8-11,17,19,28H,7,12-16H2,1-6H3,(H,25,31)(H,26,29)/t17-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1448.020522 |
| Input SMILES | CCc1ccccc1NC(=O)CN(C(=O)[C@H]([NH+]1CCC(CC1)NC(=O)OC(C)(C)C)C)C |
| Number of orbitals | 558 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C24H39N4O4/c1-7-18-10-8-9-11-20(18)26-21(29)16-27(6)22(30)17(2)28-14-12-19(13-15-28)25-23(31)32-24(3,4)5/h8-11,17,19,28H,7,12-16H2,1-6H3,(H,25,31)(H,26,29)/t17-/m1/s1 |
| Total Energy | -1447.988215 |
| Entropy | 3.408553D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1447.987271 |
| Standard InChI Key | InChIKey=LVYQFKWFPJDBNR-QGZVFWFLSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][CH][C]1NC(=O)CN(C)C(=O)[C@@H](C)[NH]2CC[C@H](CC2)NC(=O)OC(C)(C)C |
| SMILES | CC[C]1[CH][CH][CH][CH][C]1NC(=O)C[N]([C](=O)[C@H]([NH]1CC[C@H](CC1)NC(=O)OC(C)(C)C)C)C |
| Gibbs energy | -1448.088897 |
| Thermal correction to Energy | 0.702796 |
| Thermal correction to Enthalpy | 0.703741 |
| Thermal correction to Gibbs energy | 0.602115 |
