| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3cccc(c3)OC)C(=CS2)/C=C(/NCCOC)\[O-])c4ccccc4 |
| Molar mass | 506.17497 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.57668 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.549104 |
| InChI | InChI=1/C27H28N3O5S/c1-4-35-26(32)23-24(18-9-6-5-7-10-18)29-27-30(25(23)19-11-8-12-21(15-19)34-3)20(17-36-27)16-22(31)28-13-14-33-2/h5-12,15-17,25,28H,4,13-14H2,1-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1973.355955 |
| Input SMILES | COCCN/C(=C/C1=CSC2=NC(=C([C@H](N12)c1cccc(c1)OC)C(=O)OCC)c1ccccc1)/[O-] |
| Number of orbitals | 600 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H28N3O5S/c1-4-35-26(32)23-24(18-9-6-5-7-10-18)29-27-30(25(23)19-11-8-12-21(15-19)34-3)20(17-36-27)16-22(31)28-13-14-33-2/h5-12,15-17,25,28H,4,13-14H2,1-3H3/t25-/m1/s1 |
| Total Energy | -1973.323213 |
| Entropy | 3.475834D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1973.322269 |
| Standard InChI Key | InChIKey=MBLAYWGLQZTDGY-RUZDIDTESA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C]([N][C]2SC=C([CH][C]([O])NCCOC)N2[C@@H]1[C]3[CH][CH][CH][C]([CH]3)OC)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | COCCN[C]([CH][C]1=CS[C]2[N]1[C@H]([C]1[CH][CH][CH][C]([CH]1)OC)[C]([C]([N]2)[C]1[CH][CH][CH][CH][CH]1)[C](=O)OCC)[O] |
| Gibbs energy | -1973.425901 |
| Thermal correction to Energy | 0.581845 |
| Thermal correction to Enthalpy | 0.582789 |
| Thermal correction to Gibbs energy | 0.479157 |
