| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=c2n(c(=O)/c(=C/c3ccc(cc3)C(=O)[O-])/s2)[C@@H]1c4ccc(cc4OC)OC)C |
| Molar mass | 507.1226 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.05043 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.486815 |
| InChI | InChI=1/C26H23N2O7S/c1-5-35-25(32)21-14(2)27-26-28(22(21)18-11-10-17(33-3)13-19(18)34-4)23(29)20(36-26)12-15-6-8-16(9-7-15)24(30)31/h6-13,22H,5H2,1-4H3/t22-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2027.981055 |
| Input SMILES | CCOC(=O)C1=C(C)N=c2n([C@@H]1c1ccc(cc1OC)OC)c(=O)/c(=C/c1ccc(cc1)C(=O)[O-])/s2 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C26H23N2O7S/c1-5-35-25(32)21-14(2)27-26-28(22(21)18-11-10-17(33-3)13-19(18)34-4)23(29)20(36-26)12-15-6-8-16(9-7-15)24(30)31/h6-13,22H,5H2,1-4H3/t22-/m1/s1 |
| Total Energy | -2027.94931 |
| Entropy | 3.373369D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2027.948365 |
| Standard InChI Key | InChIKey=RERKMJXNBSFRFM-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)[N][C]2SC(=C[C]3[CH][CH][C]([CH][CH]3)[C](=O)=O)C(=O)N2[C@@H]1[C]4[CH][CH][C]([CH][C]4OC)OC |
| SMILES | CCOC(=O)C1=[C]([N][C]2N([C@@H]1[C]1[CH][CH][C]([CH][C]1OC)OC)C(=O)/C(=[CH][C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)/S2)C |
| Gibbs energy | -2028.048942 |
| Thermal correction to Energy | 0.51856 |
| Thermal correction to Enthalpy | 0.519504 |
| Thermal correction to Gibbs energy | 0.418927 |
