| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2C(=CSC2=N1)/C=C(/NC[C@H]3CCCO3)\[O-])c4ccc(cc4)C(C)C)C(=O)OC |
| Molar mass | 468.1957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.09831 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.556209 |
| InChI | InChI=1/C25H30N3O4S/c1-15(2)17-7-9-18(10-8-17)23-22(24(30)31-4)16(3)27-25-28(23)19(14-33-25)12-21(29)26-13-20-6-5-11-32-20/h7-10,12,14-15,20,23,26H,5-6,11,13H2,1-4H3/t20-,23+/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1823.941238 |
| Input SMILES | COC(=O)C1=C(C)N=C2N([C@H]1c1ccc(cc1)C(C)C)C(=CS2)/C=C(/NC[C@H]1CCCO1)\[O-] |
| Number of orbitals | 559 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H30N3O4S/c1-15(2)17-7-9-18(10-8-17)23-22(24(30)31-4)16(3)27-25-28(23)19(14-33-25)12-21(29)26-13-20-6-5-11-32-20/h7-10,12,14-15,20,23,26H,5-6,11,13H2,1-4H3/t20-,23+/m1/s1 |
| Total Energy | -1823.910115 |
| Entropy | 3.371793D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1823.909171 |
| Standard InChI Key | InChIKey=BXNJANOCXILETF-OFNKIYASSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])NC[C@H]3CCCO3)N2[C@H]1[C]4[CH][CH][C]([CH][CH]4)C(C)C |
| SMILES | CO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)[C](=CS2)[CH][C]([O])NC[C@H]1CCCO1)C)=O |
| Gibbs energy | -1824.009701 |
| Thermal correction to Energy | 0.587331 |
| Thermal correction to Enthalpy | 0.588276 |
| Thermal correction to Gibbs energy | 0.487746 |
