| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@H]2C(=C(C(=O)N2c3nnc(s3)C)[O-])C(=O)c4ccc5c(c4)C[C@@H](O5)C |
| Molar mass | 506.13858 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8899 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.499054 |
| InChI | InChI=1/C26H24N3O6S/c1-5-34-19-9-6-15(12-20(19)33-4)22-21(24(31)25(32)29(22)26-28-27-14(3)36-26)23(30)16-7-8-18-17(11-16)10-13(2)35-18/h6-9,11-13,22H,5,10H2,1-4H3/t13-,22-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2008.077621 |
| Input SMILES | CCOc1ccc(cc1OC)[C@@H]1N(c2nnc(s2)C)C(=O)C(=C1C(=O)c1ccc2c(c1)C[C@@H](O2)C)[O-] |
| Number of orbitals | 592 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C26H24N3O6S/c1-5-34-19-9-6-15(12-20(19)33-4)22-21(24(31)25(32)29(22)26-28-27-14(3)36-26)23(30)16-7-8-18-17(11-16)10-13(2)35-18/h6-9,11-13,22H,5,10H2,1-4H3/t13-,22-/m0/s1 |
| Total Energy | -2008.046355 |
| Entropy | 3.367164D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2008.045411 |
| Standard InChI Key | InChIKey=GAEOEMNVJJBOKP-XMHCIUCPSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2[C](C(=O)[C]3[CH][CH][C]4O[C@@H](C)C[C]4[CH]3)C(=O)C(=O)N2[C]5[N]N=C(C)S5 |
| SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]1N([C]2[N]N=C(S2)C)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]2[C]([CH]1)C[C@@H](O2)C)=O |
| Gibbs energy | -2008.145803 |
| Thermal correction to Energy | 0.53032 |
| Thermal correction to Enthalpy | 0.531265 |
| Thermal correction to Gibbs energy | 0.430873 |
