| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](C)C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H]3C[NH+]4CCC3CC4 |
| Molar mass | 406.33078 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.41647 |
| Number of basis functions | 519 |
| Zero Point Vibrational Energy | 0.703962 |
| InChI | InChI=1/C23H42N4O2/c1-3-4-5-17(2)22(29)27-14-19(23(16-27)8-10-24-11-9-23)21(28)25-20-15-26-12-6-18(20)7-13-26/h17-20,26H,3-16,24H2,1-2H3,(H,25,28)/t17-,19-,20+/m1/s1/f/h25H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1261.816618 |
| Input SMILES | CCCC[C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H]1C[NH+]2CCC1CC2)C |
| Number of orbitals | 519 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H42N4O2/c1-3-4-5-17(2)22(29)27-14-19(23(16-27)8-10-24-11-9-23)21(28)25-20-15-26-12-6-18(20)7-13-26/h17-20,26H,3-16,24H2,1-2H3,(H,25,28)/t17-,19-,20+/m1/s1 |
| Total Energy | -1261.788824 |
| Entropy | 3.036559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1261.78788 |
| Standard InChI Key | InChIKey=QBUBAWSSBOFREQ-RLLQIKCJSA-N |
| Final Isomeric SMILES | CCCC[C@@H](C)C(=O)N1C[C@H](C(=O)N[C@H]2C[NH]3CCC2CC3)C4(CC[NH2]CC4)C1 |
| SMILES | CCCC[C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)N[C@H]1C[N@@H]2CC[C@H]1CC2)C |
| Gibbs energy | -1261.878415 |
| Thermal correction to Energy | 0.731756 |
| Thermal correction to Enthalpy | 0.7327 |
| Thermal correction to Gibbs energy | 0.642165 |
