| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)CC[NH2+]Cc4ccccc4)[C@@]([NH2+]2)(CO)C(=O)[O-] |
| Molar mass | 438.2029 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.33427 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.541528 |
| InChI | InChI=1/C24H28N3O5/c1-15-7-5-6-10-17(15)20-18-19(24(14-28,26-20)23(31)32)22(30)27(21(18)29)12-11-25-13-16-8-3-2-4-9-16/h2-10,18-20,28H,11-14,25-26H2,1H3/t18-,19+,20-,24+/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1462.052756 |
| Input SMILES | OC[C@@]1([NH2+][C@@H]([C@H]2[C@H]1C(=O)N(C2=O)CC[NH2+]Cc1ccccc1)c1ccccc1C)C(=O)[O-] |
| Number of orbitals | 536 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H28N3O5/c1-15-7-5-6-10-17(15)20-18-19(24(14-28,26-20)23(31)32)22(30)27(21(18)29)12-11-25-13-16-8-3-2-4-9-16/h2-10,18-20,28H,11-14,25-26H2,1H3/t18-,19+,20-,24+/m1/s1 |
| Total Energy | -1462.025151 |
| Entropy | 3.085997D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1462.024207 |
| Standard InChI Key | InChIKey=JWOMKMGICTYSFN-ZSTWQFLISA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1[C@H]2[NH2][C@@](CO)([C@H]3[C@H]2C(=O)N(CC[NH2]C[C]4[CH][CH][CH][CH][CH]4)C3=O)C([O])=O |
| SMILES | OC[C@@]1([NH2][C@@H]([C@H]2[C@H]1C(=O)N(C2=O)CC[NH2]C[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1C)[C]([O])=O |
| Gibbs energy | -1462.116216 |
| Thermal correction to Energy | 0.569133 |
| Thermal correction to Enthalpy | 0.570077 |
| Thermal correction to Gibbs energy | 0.478068 |
