| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N/C(=C/C1=CSC2=NC(=C([C@H](N12)c3cccc(c3OC)OC)C(=O)OC)C)/[O-] |
| Molar mass | 458.17497 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.156 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.521502 |
| InChI | InChI=1/C23H28N3O5S/c1-7-13(2)24-18(27)11-15-12-32-23-25-14(3)19(22(28)31-6)20(26(15)23)16-9-8-10-17(29-4)21(16)30-5/h8-13,20,24H,7H2,1-6H3/t13-,20+/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1821.90027 |
| Input SMILES | CC[C@@H](N/C(=C/C1=CSC2=NC(=C([C@H](N12)c1cccc(c1OC)OC)C(=O)OC)C)/[O-])C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H28N3O5S/c1-7-13(2)24-18(27)11-15-12-32-23-25-14(3)19(22(28)31-6)20(26(15)23)16-9-8-10-17(29-4)21(16)30-5/h8-13,20,24H,7H2,1-6H3/t13-,20+/m0/s1 |
| Total Energy | -1821.869073 |
| Entropy | 3.246990D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1821.868129 |
| Standard InChI Key | InChIKey=NVDGUWBHWAQNMD-RNODOKPDSA-N |
| Final Isomeric SMILES | CC[C@H](C)N[C]([O])[CH]C1=CS[C]2[N][C](C)[C]([C@@H]([C]3[CH][CH][CH][C](OC)[C]3OC)N12)C(=O)OC |
| SMILES | CC[C@@H](N[C]([CH][C]1=CS[C]2[N]1[C@@H]([C]([C]([N]2)C)[C](=O)OC)[C]1[CH][CH][CH][C]([C]1OC)OC)[O])C |
| Gibbs energy | -1821.964938 |
| Thermal correction to Energy | 0.552699 |
| Thermal correction to Enthalpy | 0.553643 |
| Thermal correction to Gibbs energy | 0.456834 |
