| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Nc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccc(cc3)Cl)c4c[nH]c5c4cccc5 |
| Molar mass | 516.11352 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31085 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.465804 |
| InChI | InChI=1/C26H25ClN6O2S/c1-16(34)29-18-8-10-19(11-9-18)30-24(35)15-36-26-32-31-25(33(26)20-12-6-17(27)7-13-20)22-14-28-23-5-3-2-4-21(22)23/h2-14,25-26,28,31-32H,15H2,1H3,(H,29,34)(H,30,35)/t25-,26+/m0/s1/f/h29-30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2329.777334 |
| Input SMILES | O=C(Nc1ccc(cc1)NC(=O)C)CSc1nnc(n1c1ccc(cc1)Cl)c1c[nH]c2c1cccc2 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C26H25ClN6O2S/c1-16(34)29-18-8-10-19(11-9-18)30-24(35)15-36-26-32-31-25(33(26)20-12-6-17(27)7-13-20)22-14-28-23-5-3-2-4-21(22)23/h2-14,25-26,28,31-32H,15H2,1H3,(H,29,34)(H,30,35)/t25-,26+/m0/s1 |
| Total Energy | -2329.747097 |
| Entropy | 3.430823D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2329.746153 |
| Standard InChI Key | InChIKey=CEXDAEOKLKZBLR-IZZNHLLZSA-N |
| Final Isomeric SMILES | CC(=O)Nc1ccc(NC(=O)CS[C@@H]2NN[C@@H](N2c3ccc(Cl)cc3)c4c[nH]c5ccccc45)cc1 |
| SMILES | O=C(Nc1ccc(cc1)NC(=O)C)CS[C@@H]1NN[C@@H](N1c1ccc(cc1)Cl)c1c[nH]c2c1cccc2 |
| Gibbs energy | -2329.848443 |
| Thermal correction to Energy | 0.496041 |
| Thermal correction to Enthalpy | 0.496986 |
| Thermal correction to Gibbs energy | 0.394695 |
