| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NC(=N)c3ccc(CNC(=O)[C@@H]1CCNN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cn3 |
| Molar mass | 459.2594 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.75141 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.607391 |
| InChI | InChI=1/C22H33N7O4/c23-20(24)16-7-6-15(11-25-16)12-27-21(32)18-8-9-28-29(18)22(33)17(26-13-19(30)31)10-14-4-2-1-3-5-14/h6-7,11,14,17-18,26,28H,1-5,8-10,12-13H2,(H3,23,24)(H,27,32)(H,30,31)/t17-,18+/m1/s1/f/h23,27,30H,24H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1532.333037 |
| Input SMILES | OC(=O)CN[C@@H](C(=O)N1NCC[C@H]1C(=O)NCc1ccc(nc1)C(=N)N)CC1CCCCC1 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C22H33N7O4/c23-20(24)16-7-6-15(11-25-16)12-27-21(32)18-8-9-28-29(18)22(33)17(26-13-19(30)31)10-14-4-2-1-3-5-14/h6-7,11,14,17-18,26,28H,1-5,8-10,12-13H2,(H3,23,24)(H,27,32)(H,30,31)/t17-,18+/m1/s1 |
| Total Energy | -1532.303013 |
| Entropy | 3.269562D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1532.302069 |
| Standard InChI Key | InChIKey=XLGQBSAFMBZUFQ-MSOLQXFVSA-N |
| Final Isomeric SMILES | NC(=N)[C]1[CH][CH][C]([CH][N]1)CNC(=O)[C@@H]2CCNN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O |
| SMILES | OC(=O)CN[C@@H](C(=O)N1NCC[C@H]1C(=O)NC[C]1[CH][CH][C]([N][CH]1)C(=N)N)CC1CCCCC1 |
| Gibbs energy | -1532.399551 |
| Thermal correction to Energy | 0.637415 |
| Thermal correction to Enthalpy | 0.638359 |
| Thermal correction to Gibbs energy | 0.540877 |
