| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)[C@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)[NH+]3CCc4ccccc4C3 |
| Molar mass | 451.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9612 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.63544 |
| InChI | InChI=1/C26H35N4O3/c1-29(2)22-11-9-20(10-12-22)24(30-14-13-19-6-3-4-7-21(19)18-30)17-28-26(32)25(31)27-16-23-8-5-15-33-23/h3-4,6-7,9-12,23-24,30H,5,8,13-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1446.54355 |
| Input SMILES | O=C(C(=O)NC[C@H]([NH+]1CCc2c(C1)cccc2)c1ccc(cc1)N(C)C)NC[C@@H]1CCCO1 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C26H35N4O3/c1-29(2)22-11-9-20(10-12-22)24(30-14-13-19-6-3-4-7-21(19)18-30)17-28-26(32)25(31)27-16-23-8-5-15-33-23/h3-4,6-7,9-12,23-24,30H,5,8,13-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24-/m0/s1 |
| Total Energy | -1446.513713 |
| Entropy | 3.306960D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1446.512769 |
| Standard InChI Key | InChIKey=UYRBFUAKCTWQBG-ZEQRLZLVSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)[NH]3CC[C]4[CH][CH][CH][CH][C]4C3 |
| SMILES | O=[C]([NH]C[C@@H]1CCCO1)C(=O)NC[C@H]([NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1)[C]1[CH][CH][C]([CH][CH]1)N(C)C |
| Gibbs energy | -1446.611366 |
| Thermal correction to Energy | 0.665277 |
| Thermal correction to Enthalpy | 0.666221 |
| Thermal correction to Gibbs energy | 0.567624 |
