| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCCc4c[nH]c5c4cc(cc5)Cl |
| Molar mass | 509.23194 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34596 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.638871 |
| InChI | InChI=1/C28H34ClN4O3/c1-2-36-25-6-4-3-5-21(25)27(35)33-17-23(28(18-33)10-13-30-14-11-28)26(34)31-12-9-19-16-32-24-8-7-20(29)15-22(19)24/h3-8,15-16,23,32H,2,9-14,17-18,30H2,1H3,(H,31,34)/t23-/m1/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1981.18096 |
| Input SMILES | CCOc1ccccc1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCCc1c[nH]c2c1cc(Cl)cc2 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C28H34ClN4O3/c1-2-36-25-6-4-3-5-21(25)27(35)33-17-23(28(18-33)10-13-30-14-11-28)26(34)31-12-9-19-16-32-24-8-7-20(29)15-22(19)24/h3-8,15-16,23,32H,2,9-14,17-18,30H2,1H3,(H,31,34)/t23-/m1/s1 |
| Total Energy | -1981.149637 |
| Entropy | 3.359416D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1981.148693 |
| Standard InChI Key | InChIKey=CQSUUYCGQFDAKI-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCOc1ccccc1C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4ccc(Cl)cc34)C5(CC[NH2]CC5)C2 |
| SMILES | CCOc1ccccc1C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCCc1c[nH]c2c1cc(Cl)cc2 |
| Gibbs energy | -1981.248854 |
| Thermal correction to Energy | 0.670195 |
| Thermal correction to Enthalpy | 0.671139 |
| Thermal correction to Gibbs energy | 0.570977 |
