| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1NC(=O)[C@H](C)[NH+]2CCC(CC2)NC(=O)c3ccoc3C)C |
| Molar mass | 384.22872 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.70189 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.537287 |
| InChI | InChI=1/C22H30N3O3/c1-14-6-5-7-15(2)20(14)24-21(26)16(3)25-11-8-18(9-12-25)23-22(27)19-10-13-28-17(19)4/h5-7,10,13,16,18,25H,8-9,11-12H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1/f/h23-24H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1237.808022 |
| Input SMILES | C[C@@H](C(=O)Nc1c(C)cccc1C)[NH+]1CCC(CC1)NC(=O)c1ccoc1C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C22H30N3O3/c1-14-6-5-7-15(2)20(14)24-21(26)16(3)25-11-8-18(9-12-25)23-22(27)19-10-13-28-17(19)4/h5-7,10,13,16,18,25H,8-9,11-12H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1 |
| Total Energy | -1237.781651 |
| Entropy | 2.940835D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1237.780707 |
| Standard InChI Key | InChIKey=PZWIBVRZYPNUPG-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](C)[C]1NC(=O)[C@H](C)[NH]2CC[C@H](CC2)NC(=O)c3ccoc3C |
| SMILES | C[C@@H]([C]([NH][C]1[C]([CH][CH][CH][C]1C)C)=O)[NH]1CC[C@H](CC1)NC(=O)[C]1[CH]=COC=1C |
| Gibbs energy | -1237.868388 |
| Thermal correction to Energy | 0.563658 |
| Thermal correction to Enthalpy | 0.564603 |
| Thermal correction to Gibbs energy | 0.476922 |
