| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(nn1c2ccccc2)Cl)/C=N/NC(=O)c3ccc(cc3)N(Cc4ccccc4)S(=O)(=O)C |
| Molar mass | 521.12884 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80664 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.499803 |
| InChI | InChI=1/C26H29ClN5O3S/c1-19-24(25(27)30-32(19)23-11-7-4-8-12-23)17-28-29-26(33)21-13-15-22(16-14-21)31(36(2,34)35)18-20-9-5-3-6-10-20/h3-17,19,24-25,30H,18H2,1-2H3,(H,29,33)(H,34,35)/b28-17+/t19-,24-,25+/m0/s1/f/h29,34H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2351.75151 |
| Input SMILES | O=C(c1ccc(cc1)N(S(=O)(=O)C)Cc1ccccc1)N/N=C/c1c(Cl)nn(c1C)c1ccccc1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C26H29ClN5O3S/c1-19-24(25(27)30-32(19)23-11-7-4-8-12-23)17-28-29-26(33)21-13-15-22(16-14-21)31(36(2,34)35)18-20-9-5-3-6-10-20/h3-17,19,24-25,30H,18H2,1-2H3,(H,29,33)(H,34,35)/b28-17+/t19-,24-,25+/m0/s1 |
| Total Energy | -2351.720549 |
| Entropy | 3.410129D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2351.719605 |
| Standard InChI Key | InChIKey=ODWHIFYCCDMBCE-ALTRBKDPSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H](/C=N/NC(=O)c2ccc(cc2)N(Cc3ccccc3)[S](C)(O)=O)[C@H](Cl)NN1c4ccccc4 |
| SMILES | O=C(c1ccc(cc1)N([S@](=O)(O)C)Cc1ccccc1)N/N=C/[C@@H]1[C@H](Cl)NN([C@H]1C)c1ccccc1 |
| Gibbs energy | -2351.821278 |
| Thermal correction to Energy | 0.530765 |
| Thermal correction to Enthalpy | 0.531709 |
| Thermal correction to Gibbs energy | 0.430036 |
