| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)/N=C(/N(Cc2ccc(cc2)OC)Cc3ccc(c(c3OC)OC)OC)\[O-] |
| Molar mass | 513.16955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.88012 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.558558 |
| InChI | InChI=1/C26H29N2O7S/c1-18-6-13-22(14-7-18)36(30,31)27-26(29)28(16-19-8-11-21(32-2)12-9-19)17-20-10-15-23(33-3)25(35-5)24(20)34-4/h6-15H,16-17H2,1-5H3 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2031.278726 |
| Input SMILES | COc1ccc(cc1)CN(/C(=N/S(=O)(=O)c1ccc(cc1)C)/[O-])Cc1ccc(c(c1OC)OC)OC |
| Number of orbitals | 602 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H29N2O7S/c1-18-6-13-22(14-7-18)36(30,31)27-26(29)28(16-19-8-11-21(32-2)12-9-19)17-20-10-15-23(33-3)25(35-5)24(20)34-4/h6-15H,16-17H2,1-5H3 |
| Total Energy | -2031.24468 |
| Entropy | 3.646889D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2031.243736 |
| Standard InChI Key | InChIKey=ASLXOKLWPZYTCM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CN(C[C]2[CH][CH][C](OC)[C](OC)[C]2OC)[C]([O])[N][S]([O])([O])[C]3[CH][CH][C](C)[CH][CH]3 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CN([C]([N][S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)C)[O])C[C]1[CH][CH][C]([C]([C]1OC)OC)OC |
| Gibbs energy | -2031.352468 |
| Thermal correction to Energy | 0.592605 |
| Thermal correction to Enthalpy | 0.593549 |
| Thermal correction to Gibbs energy | 0.484817 |
