| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(ccc2c1NC(=O)[C@]23[C@H]4[C@@H]([C@H]([NH2+]3)CCC(=O)N)C(=O)N(C4=O)c5ccc(cc5)OC(=O)C)Cl |
| Molar mass | 511.13844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66242 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.506253 |
| InChI | InChI=1/C25H24ClN4O6/c1-11-16(26)8-7-15-21(11)28-24(35)25(15)20-19(17(29-25)9-10-18(27)32)22(33)30(23(20)34)13-3-5-14(6-4-13)36-12(2)31/h3-8,17,19-20H,9-10,29H2,1-2H3,(H2,27,32)(H,28,35)/t17-,19-,20+,25-/m1/s1/f/h28H,27H2 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2086.521836 |
| Input SMILES | NC(=O)CC[C@H]1[NH2+][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)OC(=O)C)C(=O)Nc1c2ccc(c1C)Cl |
| Number of orbitals | 592 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C25H24ClN4O6/c1-11-16(26)8-7-15-21(11)28-24(35)25(15)20-19(17(29-25)9-10-18(27)32)22(33)30(23(20)34)13-3-5-14(6-4-13)36-12(2)31/h3-8,17,19-20H,9-10,29H2,1-2H3,(H2,27,32)(H,28,35)/t17-,19-,20+,25-/m1/s1 |
| Total Energy | -2086.490489 |
| Entropy | 3.387993D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2086.489545 |
| Standard InChI Key | InChIKey=MDLWWVBSDBMQRM-NRGSMNHXSA-N |
| Final Isomeric SMILES | CC(=O)Oc1ccc(cc1)N2C(=O)[C@@H]3[C@@H](CCC(N)=O)[NH2][C@]4([C@@H]3C2=O)C(=O)Nc5c(C)c(Cl)ccc45 |
| SMILES | NC(=O)CC[C@H]1[NH2][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)OC(=O)C)C(=O)Nc1c2ccc(c1C)Cl |
| Gibbs energy | -2086.590558 |
| Thermal correction to Energy | 0.5376 |
| Thermal correction to Enthalpy | 0.538544 |
| Thermal correction to Gibbs energy | 0.437531 |
