| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)N/C(=C/C1=CSC2=NC(=C([C@@H](N12)c3ccc(cc3)F)C(=O)OCCOC)C)/[O-] |
| Molar mass | 460.17063 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.23872 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.509032 |
| InChI | InChI=1/C23H27FN3O4S/c1-5-14(2)25-19(28)12-18-13-32-23-26-15(3)20(22(29)31-11-10-30-4)21(27(18)23)16-6-8-17(24)9-7-16/h6-9,12-14,21,25H,5,10-11H2,1-4H3/t14-,21+/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1845.93429 |
| Input SMILES | COCCOC(=O)C1=C(C)N=C2N([C@H]1c1ccc(cc1)F)C(=CS2)/C=C(/N[C@@H](CC)C)\[O-] |
| Number of orbitals | 538 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H27FN3O4S/c1-5-14(2)25-19(28)12-18-13-32-23-26-15(3)20(22(29)31-11-10-30-4)21(27(18)23)16-6-8-17(24)9-7-16/h6-9,12-14,21,25H,5,10-11H2,1-4H3/t14-,21+/m1/s1 |
| Total Energy | -1845.903708 |
| Entropy | 3.271877D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1845.902763 |
| Standard InChI Key | InChIKey=NMWJRRMIGQVBAQ-SZNDQCEHSA-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][C](F)[CH][CH]3)N12)C(=O)OCCOC |
| SMILES | COCCO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][CH][C]([CH][CH]1)F)[C](=CS2)[CH][C]([O])N[C@@H](CC)C)C)=O |
| Gibbs energy | -1846.000314 |
| Thermal correction to Energy | 0.539614 |
| Thermal correction to Enthalpy | 0.540558 |
| Thermal correction to Gibbs energy | 0.443008 |
