| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C(=O)N)NC(=O)C(=O)NC[C@H](c2ccc(o2)C)[NH+]3CCCC3 |
| Molar mass | 399.20323 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53127 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.507437 |
| InChI | InChI=1/C21H27N4O4/c1-13-5-7-15(11-16(13)19(22)26)24-21(28)20(27)23-12-17(25-9-3-4-10-25)18-8-6-14(2)29-18/h5-8,11,17,25H,3-4,9-10,12H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)/t17-/m1/s1/f/h23-24H,22H2 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1327.545043 |
| Input SMILES | Cc1ccc(o1)[C@H]([NH+]1CCCC1)CNC(=O)C(=O)Nc1ccc(c(c1)C(=O)N)C |
| Number of orbitals | 489 |
| Number of virtual orbitals | 383 |
| Standard InChI | InChI=1S/C21H27N4O4/c1-13-5-7-15(11-16(13)19(22)26)24-21(28)20(27)23-12-17(25-9-3-4-10-25)18-8-6-14(2)29-18/h5-8,11,17,25H,3-4,9-10,12H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)/t17-/m1/s1 |
| Total Energy | -1327.5183 |
| Entropy | 3.043066D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1327.517356 |
| Standard InChI Key | InChIKey=YWAFLKXKCDDHLR-QGZVFWFLSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C(N)=O)NC(=O)C(=O)NC[C@@H]([NH]2CCCC2)c3oc(C)cc3 |
| SMILES | CC1=[CH][CH]=C(O1)[C@H]([NH]1CCCC1)C[NH][C](=O)[C]([NH][C]1[CH][CH][C]([C]([CH]1)C(=O)N)C)=O |
| Gibbs energy | -1327.608085 |
| Thermal correction to Energy | 0.534179 |
| Thermal correction to Enthalpy | 0.535123 |
| Thermal correction to Gibbs energy | 0.444394 |
