| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](C)C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc3ccc4c(c3)CCCN4C |
| Molar mass | 441.32295 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70568 |
| Number of basis functions | 562 |
| Zero Point Vibrational Energy | 0.703602 |
| InChI | InChI=1/C26H41N4O2/c1-4-6-19(2)25(32)30-17-22(26(18-30)10-12-27-13-11-26)24(31)28-16-20-8-9-23-21(15-20)7-5-14-29(23)3/h8-9,15,19,22H,4-7,10-14,16-18,27H2,1-3H3,(H,28,31)/t19-,22+/m0/s1/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1375.111841 |
| Input SMILES | CCC[C@@H](C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1ccc2c(c1)CCCN2C)C |
| Number of orbitals | 562 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C26H41N4O2/c1-4-6-19(2)25(32)30-17-22(26(18-30)10-12-27-13-11-26)24(31)28-16-20-8-9-23-21(15-20)7-5-14-29(23)3/h8-9,15,19,22H,4-7,10-14,16-18,27H2,1-3H3,(H,28,31)/t19-,22+/m0/s1 |
| Total Energy | -1375.08123 |
| Entropy | 3.338018D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1375.080286 |
| Standard InChI Key | InChIKey=FQAUWHVAUUBZKE-SIKLNZKXSA-N |
| Final Isomeric SMILES | CCC[C@H](C)C(=O)N1C[C@H](C(=O)NC[C]2[CH][CH][C]3[C]([CH]2)CCCN3C)C4(CC[NH2]CC4)C1 |
| SMILES | CCC[C@@H](C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C]1[CH][CH][C]2[C]([CH]1)CCCN2C)=O)C |
| Gibbs energy | -1375.179809 |
| Thermal correction to Energy | 0.734213 |
| Thermal correction to Enthalpy | 0.735157 |
| Thermal correction to Gibbs energy | 0.635634 |
