| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc[n+](c(c1)CC[C@H](C(=O)NCC(=O)NCc2cc(ccc2C[NH3+])Cl)NC(=O)C(=O)[O-])[O-] |
| Molar mass | 477.14151 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73834 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.490039 |
| InChI | InChI=1/C21H25ClN5O6/c22-15-5-4-13(10-23)14(9-15)11-24-18(28)12-25-19(29)17(26-20(30)21(31)32)7-6-16-3-1-2-8-27(16)33/h1-5,8-9,17,33H,6-7,10-12H2,23H3,(H,24,28)(H,25,29)(H,26,30)/t17-/m1/s1/f/h24-26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1989.601245 |
| Input SMILES | [NH3+]Cc1ccc(cc1CNC(=O)CNC(=O)[C@H](NC(=O)C(=O)[O-])CCc1cccc[n+]1[O-])Cl |
| Number of orbitals | 547 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C21H25ClN5O6/c22-15-5-4-13(10-23)14(9-15)11-24-18(28)12-25-19(29)17(26-20(30)21(31)32)7-6-16-3-1-2-8-27(16)33/h1-5,8-9,17,33H,6-7,10-12H2,23H3,(H,24,28)(H,25,29)(H,26,30)/t17-/m1/s1 |
| Total Energy | -1989.572646 |
| Entropy | 3.068053D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1989.571702 |
| Standard InChI Key | InChIKey=CNIILMSJKFLUJZ-QGZVFWFLSA-N |
| Final Isomeric SMILES | [NH3]C[C]1[CH][CH][C](Cl)[CH][C]1CNC(=O)CNC(=O)[C@@H](CC[C]2[CH][CH][CH][CH]N2O)NC(=O)C([O])=O |
| SMILES | [NH3]C[C]1[CH][CH][C]([CH][C]1CNC(=O)CNC(=O)[C@H](NC(=O)[C]([O])=O)CC[C]1[CH][CH][CH][CH][N]1O)Cl |
| Gibbs energy | -1989.663176 |
| Thermal correction to Energy | 0.518638 |
| Thermal correction to Enthalpy | 0.519582 |
| Thermal correction to Gibbs energy | 0.428107 |
