| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)[C@H]2C3=C(CCCC3=O)N(C(=C2C(=O)OC)N)c4ccc(cc4)S(=O)(=O)N |
| Molar mass | 513.15697 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.5054 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.539295 |
| InChI | InChI=1/C25H27N3O7S/c1-33-19-12-7-14(13-20(19)34-2)21-22-17(5-4-6-18(22)29)28(24(26)23(21)25(30)35-3)15-8-10-16(11-9-15)36(27,31)32/h7-13,21H,4-6,26H2,1-3H3,(H2,27,31,32)/t21-/m0/s1/f/h27H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2046.684623 |
| Input SMILES | COC(=O)C1=C(N)N(c2ccc(cc2)S(=O)(=O)N)C2=C([C@@H]1c1ccc(c(c1)OC)OC)C(=O)CCC2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C25H27N3O7S/c1-33-19-12-7-14(13-20(19)34-2)21-22-17(5-4-6-18(22)29)28(24(26)23(21)25(30)35-3)15-8-10-16(11-9-15)36(27,31)32/h7-13,21H,4-6,26H2,1-3H3,(H2,27,31,32)/t21-/m0/s1 |
| Total Energy | -2046.652195 |
| Entropy | 3.399396D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2046.651251 |
| Standard InChI Key | InChIKey=SSLPRHWQVPRMGA-NRFANRHFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2C3=C(CCCC3=O)N([C]4[CH][CH][C]([CH][CH]4)[S](N)(=O)=O)C(=C2C(=O)OC)N |
| SMILES | COC(=O)C1=C(N)N([C]2[CH][CH][C]([CH][CH]2)S(=O)(=O)N)C2=C([C@@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OC)C(=O)CCC2 |
| Gibbs energy | -2046.752604 |
| Thermal correction to Energy | 0.571723 |
| Thermal correction to Enthalpy | 0.572667 |
| Thermal correction to Gibbs energy | 0.471314 |
