| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CN(C[C@@H](O1)C)c2ccc(c[nH+]2)CNC(=O)CCCN3C(=O)C4(CCCC4)NC3=O |
| Molar mass | 444.26108 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59957 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.612506 |
| InChI | InChI=1/C23H34N5O4/c1-16-14-27(15-17(2)32-16)19-8-7-18(12-24-19)13-25-20(29)6-5-11-28-21(30)23(26-22(28)31)9-3-4-10-23/h7-8,12,16-17,24H,3-6,9-11,13-15H2,1-2H3,(H,25,29)(H,26,31)/t16-,17+/f/h25-26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1461.755068 |
| Input SMILES | C[C@@H]1O[C@H](C)CN(C1)c1ccc(c[nH+]1)CNC(=O)CCCN1C(=O)NC2(C1=O)CCCC2 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H34N5O4/c1-16-14-27(15-17(2)32-16)19-8-7-18(12-24-19)13-25-20(29)6-5-11-28-21(30)23(26-22(28)31)9-3-4-10-23/h7-8,12,16-17,24H,3-6,9-11,13-15H2,1-2H3,(H,25,29)(H,26,31)/t16-,17+ |
| Total Energy | -1461.725093 |
| Entropy | 3.375683D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1461.724149 |
| Standard InChI Key | InChIKey=HZCVISIGOSCKAQ-CALCHBBNSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C[C@@H](C)O1)[C]2[CH][CH]C(=CN2)CNC(=O)CCCN3C(=O)NC4(CCCC4)C3=O |
| SMILES | O=C(NC[C]1=CN[C]([CH][CH]1)[N@@]1C[C@H](C)O[C@@H](C1)C)CCCN1C(=O)NC2(C1=O)CCCC2 |
| Gibbs energy | -1461.824795 |
| Thermal correction to Energy | 0.642481 |
| Thermal correction to Enthalpy | 0.643425 |
| Thermal correction to Gibbs energy | 0.542779 |
