| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1CC(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCC(=O)N(C)C |
| Molar mass | 401.25527 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44718 |
| Number of basis functions | 501 |
| Zero Point Vibrational Energy | 0.583913 |
| InChI | InChI=1/C22H33N4O3/c1-16-6-4-5-7-17(16)12-19(27)26-14-18(21(29)24-13-20(28)25(2)3)22(15-26)8-10-23-11-9-22/h4-7,18H,8-15,23H2,1-3H3,(H,24,29)/t18-/m0/s1/f/h24H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1293.968967 |
| Input SMILES | CN(C(=O)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)Cc1ccccc1C)C |
| Number of orbitals | 501 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C22H33N4O3/c1-16-6-4-5-7-17(16)12-19(27)26-14-18(21(29)24-13-20(28)25(2)3)22(15-26)8-10-23-11-9-22/h4-7,18H,8-15,23H2,1-3H3,(H,24,29)/t18-/m0/s1 |
| Total Energy | -1293.941205 |
| Entropy | 3.093007D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1293.940261 |
| Standard InChI Key | InChIKey=UGORBUWBUIHRNO-SFHVURJKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1CC(=O)N2C[C@@H](C(=O)NCC(=O)N(C)C)C3(CC[NH2]CC3)C2 |
| SMILES | O=C(N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C]([N](C)C)=O)=O)C[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1294.032479 |
| Thermal correction to Energy | 0.611675 |
| Thermal correction to Enthalpy | 0.612619 |
| Thermal correction to Gibbs energy | 0.520401 |
