| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2C4=NN([C@@H](C4)[C@@H]5CC=CO5)C(=O)CCCC(=O)[O-])Cl |
| Molar mass | 505.14045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4782 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.510774 |
| InChI | InChI=1/C27H24ClN3O5/c28-17-12-16-18-14-22(17)36-24(33)10-4-9-23(32)31-20(21-8-5-11-35-21)13-19(30-31)26(27(34)29-18)25(16)15-6-2-1-3-7-15/h1-3,5-7,11-12,14,20-22,26H,4,8-10,13H2,(H,29,34)/t20-,21-,22-,26-/m0/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2033.023395 |
| Input SMILES | [O-]C(=O)CCCC(=O)N1N=C(C[C@H]1[C@@H]1CC=CO1)[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl |
| Number of orbitals | 592 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H24ClN3O5/c28-17-12-16-18-14-22(17)36-24(33)10-4-9-23(32)31-20(21-8-5-11-35-21)13-19(30-31)26(27(34)29-18)25(16)15-6-2-1-3-7-15/h1-3,5-7,11-12,14,20-22,26H,4,8-10,13H2,(H,29,34)/t20-,21-,22-,26-/m0/s1 |
| Total Energy | -2032.995275 |
| Entropy | 3.033004D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2032.99433 |
| Standard InChI Key | InChIKey=YXXZGVMDWQOQIM-YGWSKSRPSA-N |
| Final Isomeric SMILES | ClC1=CC2=C([C@H]3C(=O)NC2=C[C@@H]1OC(=O)CCCC(=O)N4N=C3C[C@H]4[C@@H]5CC=CO5)c6ccccc6 |
| SMILES | O=C1CCCC(=O)N2N=C(C[C@H]2[C@@H]2CC=CO2)[C@@H]2C(=O)NC3=C[C@H](O1)C(=CC3=C2c1ccccc1)Cl |
| Gibbs energy | -2033.084759 |
| Thermal correction to Energy | 0.538894 |
| Thermal correction to Enthalpy | 0.539838 |
| Thermal correction to Gibbs energy | 0.449409 |
