| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=C(N=N1)C)CCC2=[NH+]C3=c4ccccc4=[NH+][C@@H](N3N2)SCC(=O)Nc5cc(ccc5OC)Cl |
| Molar mass | 525.17137 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.33096 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.55233 |
| InChI | InChI=1/C25H32ClN7O2S/c1-14-17(15(2)31-30-14)9-11-22-29-24-18-6-4-5-7-19(18)28-25(33(24)32-22)36-13-23(34)27-20-12-16(26)8-10-21(20)35-3/h4-8,10,12,14,22-25,27-29,32,34H,9,11,13H2,1-3H3/t14-,22+,23+,24-,25-/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2349.741762 |
| Input SMILES | COc1ccc(cc1NC(=O)CS[C@H]1[NH+]=c2ccccc2=c2n1[nH]c([nH+]2)CCC1=C(C)N=N[C@H]1C)Cl |
| Number of orbitals | 604 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H32ClN7O2S/c1-14-17(15(2)31-30-14)9-11-22-29-24-18-6-4-5-7-19(18)28-25(33(24)32-22)36-13-23(34)27-20-12-16(26)8-10-21(20)35-3/h4-8,10,12,14,22-25,27-29,32,34H,9,11,13H2,1-3H3/t14-,22+,23+,24-,25-/m0/s1 |
| Total Energy | -2349.710075 |
| Entropy | 3.390978D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2349.709131 |
| Standard InChI Key | InChIKey=VUIABGCTAHQMAJ-GTCJEREUSA-N |
| Final Isomeric SMILES | COc1ccc(Cl)cc1N[C@H](O)CS[C@H]2Nc3ccccc3[C@H]4N[C@@H](CCC5=C(C)N=N[C@H]5C)NN24 |
| SMILES | COc1ccc(cc1N[C@@H](CS[C@H]1Nc2ccccc2[C@@H]2N1N[C@@H](N2)CCC1=C(C)N=N[C@H]1C)O)Cl |
| Gibbs energy | -2349.810233 |
| Thermal correction to Energy | 0.584016 |
| Thermal correction to Enthalpy | 0.584961 |
| Thermal correction to Gibbs energy | 0.483858 |
