| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1CN2c3ccccc3C4=C(S2(=O)=O)[C@@H](C(=C(O4)N)C#N)c5ccccc5 |
| Molar mass | 455.13036 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56582 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.452076 |
| InChI | InChI=1/C26H21N3O3S/c1-17-9-5-6-12-19(17)16-29-22-14-8-7-13-20(22)24-25(33(29,30)31)23(18-10-3-2-4-11-18)21(15-27)26(28)32-24/h2-14,23H,16,28H2,1H3/t23-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1781.701863 |
| Input SMILES | N#CC1=C(N)OC2=C([C@@H]1c1ccccc1)S(=O)(=O)N(c1c2cccc1)Cc1ccccc1C |
| Number of orbitals | 541 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C26H21N3O3S/c1-17-9-5-6-12-19(17)16-29-22-14-8-7-13-20(22)24-25(33(29,30)31)23(18-10-3-2-4-11-18)21(15-27)26(28)32-24/h2-14,23H,16,28H2,1H3/t23-/m1/s1 |
| Total Energy | -1781.675987 |
| Entropy | 2.851249D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1781.675043 |
| Standard InChI Key | InChIKey=MQRJEOSEZSYFNU-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1CN2[C]3[CH][CH][CH][CH][C]3C4=C([C@H]([C]5[CH][CH][CH][CH][CH]5)C(=C(N)O4)C#N)[S]2([O])=O |
| SMILES | N#CC1=C(N)OC2=C([C@@H]1[C]1[CH][CH][CH][CH][CH]1)[S@@](=O)([O])N([C]1[C]2[CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1781.760053 |
| Thermal correction to Energy | 0.477951 |
| Thermal correction to Enthalpy | 0.478895 |
| Thermal correction to Gibbs energy | 0.393885 |
